Propanamide, 2-(dimethylamino)-N-[2-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]propyl]-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    52659-55-9

    Molecular formula
    C33H43N5O6

    SMILES
    CC(C)C(C(=O)N1CCC2C1C(=O)NC(C(=O)N/C=C\C3=C(C=CC(=C3)O2)OC)CC4=CC=CC=C4)NC(=O)C(C)N(C)C

    Safety labels

  • Odor profile

    Fragrance
    Odorless 62.45%
    Savory 30.95%
    Cooling 30.55%
    Roasted 24.56%
    Meaty 23.14%
    Popcorn 20.68%
    Cooked 19.83%
    Mint 18.66%
    Bitter 17.98%
    Milky 17.95%

     

    Flavor
    Bitter 89.93%
    Odorless 28.8%
    Bland 25.63%
    Cedarleaf 19.83%
    Sweet-like 19.7%
    Nitrile 18.65%
    Lovage 18.04%
    Parsley 17.75%
    Heather 17.67%
    Broom 17.64%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    9.72 (weak base)

    Molecular weight
    605.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2207°C

    Flash point

    • 274.7 ˚C est.

  • Synonyms

    • ACon1_001965
    • DTXSID701103375
    • NCGC00179961-01
    • BRD-A51633360-001-01-5
    • 52659-55-9
    • Phenylalaninamide, N,N-dimethylalanylvalyl-trans-3-hydroxyprolyl-N-[2-(5-hydroxy-2-methoxyphenyl)ethenyl]-, cyclic (3a4)-ether
    • Propanamide, 2-(dimethylamino)-N-[2-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]propyl]-
    • 52659-55-9

  • Applications

    Propanamide, 2-(dimethylamino)-N-[2-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-13,16-dioxo-14-(phenylmethyl)-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]propyl]- is primarily used as an advanced pharmaceutical intermediate and a medicinal-chemistry building block. In industry, it serves as a synthetic intermediate to elaborate complex heterocyclic cores, enabling SAR exploration in drug discovery. It can act as a scaffolding component for library generation to exploit chemical diversity in screening. It may be used as a precursor or intermediate in process development for producing more complex bioactive molecules. In research contexts, it may be considered as a synthetic building block or a platform for functionalization, with usage subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9.72
    methanol 37.86
    isopropanol 6.94
    water 0.45
    ethyl acetate 19.68
    n-propanol 12.42
    acetone 18.83
    n-butanol 8.24
    acetonitrile 11.08
    DMF 81.52
    toluene 5.96
    isobutanol 7.24
    1,4-dioxane 20.11
    methyl acetate 25.72
    THF 45.01
    2-butanone 24.74
    n-pentanol 8.04
    sec-butanol 8.34
    n-hexane 0.21
    ethylene glycol 11.23
    NMP 166.28
    cyclohexane 0.26
    DMSO 51.91
    n-butyl acetate 6.93
    n-octanol 2.88
    chloroform 92.28
    n-propyl acetate 10.17
    acetic acid 226.07
    dichloromethane 78.57
    cyclohexanone 40.14
    propylene glycol 17.03
    isopropyl acetate 9.37
    DMAc 163.11
    2-ethoxyethanol 33.67
    isopentanol 5.77
    n-heptane 0.18
    ethyl formate 22.43
    1,2-dichloroethane 27.11
    n-hexanol 4.33
    2-methoxyethanol 49.47
    isobutyl acetate 5.21
    tetrachloromethane 9.56
    n-pentyl acetate 8.96
    transcutol 38.15
    n-heptanol 4.14
    ethylbenzene 2.1
    MIBK 6.08
    2-propoxyethanol 27.6
    tert-butanol 4.88
    MTBE 3.58
    2-butoxyethanol 21.06
    propionic acid 50.03
    o-xylene 3.46
    formic acid 132.66
    diethyl ether 4.64
    m-xylene 2.95
    p-xylene 3.19
    chlorobenzene 12.95
    dimethyl carbonate 29.91
    n-octane 0.11
    formamide 89.06
    cyclopentanone 59.4
    2-pentanone 15.07
    anisole 6.35
    cyclopentyl methyl ether 11.95
    gamma-butyrolactone 97.63
    1-methoxy-2-propanol 32.03
    pyridine 35.59
    3-pentanone 13.96
    furfural 85.94
    n-dodecane 0.09
    diethylene glycol 28.73
    diisopropyl ether 0.98
    tert-amyl alcohol 6.7
    acetylacetone 25.73
    n-hexadecane 0.1
    acetophenone 13.17
    methyl propionate 26.24
    isopentyl acetate 5.72
    trichloroethylene 99.94
    n-nonanol 3.04
    cyclohexanol 7.8
    benzyl alcohol 14.77
    2-ethylhexanol 2.35
    isooctanol 2.87
    dipropyl ether 2.63
    1,2-dichlorobenzene 12.86
    ethyl lactate 14.55
    propylene carbonate 50.63
    n-methylformamide 61.02
    2-pentanol 4.44
    n-pentane 0.22
    1-propoxy-2-propanol 15.16
    1-methoxy-2-propyl acetate 14.08
    2-(2-methoxypropoxy) propanol 14.38
    mesitylene 1.21
    ε-caprolactone 47.56
    p-cymene 1.19
    epichlorohydrin 76.9
    1,1,1-trichloroethane 23.65
    2-aminoethanol 20.46
    morpholine-4-carbaldehyde 97.38
    sulfolane 119.88
    2,2,4-trimethylpentane 0.18
    2-methyltetrahydrofuran 19.03
    n-hexyl acetate 8.29
    isooctane 0.07
    2-(2-butoxyethoxy)ethanol 17.3
    sec-butyl acetate 5.69
    tert-butyl acetate 6.0
    decalin 0.21
    glycerin 37.17
    diglyme 31.89
    acrylic acid 77.39
    isopropyl myristate 2.02
    n-butyric acid 44.48
    acetyl acetate 23.08
    di(2-ethylhexyl) phthalate 5.59
    ethyl propionate 9.51
    nitromethane 149.6
    1,2-diethoxyethane 7.57
    benzonitrile 11.71
    trioctyl phosphate 3.34
    1-bromopropane 8.04
    gamma-valerolactone 113.28
    n-decanol 1.88
    triethyl phosphate 5.46
    4-methyl-2-pentanol 2.19
    propionitrile 10.04
    vinylene carbonate 57.96
    1,1,2-trichlorotrifluoroethane 141.22
    DMS 13.87
    cumene 1.34
    2-octanol 2.17
    2-hexanone 9.7
    octyl acetate 3.99
    limonene 1.46
    1,2-dimethoxyethane 24.35
    ethyl orthosilicate 4.62
    tributyl phosphate 3.76
    diacetone alcohol 15.51
    N,N-dimethylaniline 5.24
    acrylonitrile 20.45
    aniline 14.83
    1,3-propanediol 22.52
    bromobenzene 11.79
    dibromomethane 33.47
    1,1,2,2-tetrachloroethane 67.78
    2-methyl-cyclohexyl acetate 5.79
    tetrabutyl urea 5.46
    diisobutyl methanol 0.96
    2-phenylethanol 9.26
    styrene 2.96
    dioctyl adipate 5.24
    dimethyl sulfate 59.63
    ethyl butyrate 6.1
    methyl lactate 38.01
    butyl lactate 13.76
    diethyl carbonate 5.36
    propanediol butyl ether 19.7
    triethyl orthoformate 5.76
    p-tert-butyltoluene 1.04
    methyl 4-tert-butylbenzoate 12.07
    morpholine 31.0
    tert-butylamine 1.68
    n-dodecanol 1.17
    dimethoxymethane 34.42
    ethylene carbonate 38.8
    cyrene 32.75
    2-ethoxyethyl acetate 19.78
    2-ethylhexyl acetate 4.73
    1,2,4-trichlorobenzene 20.73
    4-methylpyridine 27.0
    dibutyl ether 1.94
    2,6-dimethyl-4-heptanol 0.96
    DEF 33.04
    dimethyl isosorbide 21.84
    tetrachloroethylene 44.73
    eugenol 14.48
    triacetin 18.09
    span 80 13.53
    1,4-butanediol 13.24
    1,1-dichloroethane 24.85
    2-methyl-1-pentanol 6.21
    methyl formate 51.72
    2-methyl-1-butanol 7.52
    n-decane 0.18
    butyronitrile 7.13
    3,7-dimethyl-1-octanol 2.02
    1-chlorooctane 1.15
    1-chlorotetradecane 0.37
    n-nonane 0.15
    undecane 0.12
    tert-butylcyclohexane 0.15
    cyclooctane 0.12
    cyclopentanol 14.31
    tetrahydropyran 11.41
    tert-amyl methyl ether 4.33
    2,5,8-trioxanonane 18.5
    1-hexene 1.11
    2-isopropoxyethanol 17.73
    2,2,2-trifluoroethanol 93.55
    methyl butyrate 13.56

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction