I+/--(Methylamino)-N-[3-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-14-(1-methylpropyl)-13,16-dioxo-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]butyl]benzenepropanamide

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  • Identifiers

    CAS number
    53947-95-8

    Molecular formula
    C36H49N5O6

    SMILES
    CCC(C)C1C(=O)N/C=C\C2=C(C=CC(=C2)OC3CCN(C3C(=O)N1)C(=O)C(CC(C)C)NC(=O)C(CC4=CC=CC=C4)NC)OC

    Safety labels

  • Odor profile

    Fragrance
    Odorless 59.87%
    Cooling 34.24%
    Savory 31.99%
    Roasted 24.75%
    Meaty 24.25%
    Mint 21.52%
    Cooked 19.65%
    Popcorn 18.19%
    Milky 16.9%
    Bitter 16.49%

     

    Flavor
    Bitter 86.43%
    Odorless 27.99%
    Bland 25.87%
    Cedarleaf 20.47%
    Sweet-like 19.48%
    Nitrile 18.99%
    Lovage 18.74%
    Parsley 17.98%
    Heather 17.92%
    Broom 17.68%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    4.8

    pKa est.
    9.85 (weak base)

    Molecular weight
    647.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    2190°C

    Flash point

    • 266.05 ˚C est.

  • Synonyms

    • DTXSID301098273
    • 53947-95-8
    • I+/--(Methylamino)-N-[3-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-14-(1-methylpropyl)-13,16-dioxo-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]butyl]benzenepropanamide
    • 53947-95-8

  • Applications

    For CAS 53947-95-8, I+/--(Methylamino)-N-[3-methyl-1-[[3,3a,12,13,14,15,16,16a-octahydro-8-methoxy-14-(1-methylpropyl)-13,16-dioxo-5,9-metheno-9H-pyrrolo[3,2-b][1,5,8]oxadiazacyclopentadecin-1(2H)-yl]carbonyl]butyl]benzenepropanamide, this compound is primarily used as an advanced synthetic intermediate in pharmaceutical research and development, serving as a scaffold for medicinal chemistry and as a building block toward lead compounds. In industrial manufacturing, it may be employed as a specialty chemical intermediate for custom synthesis routes. In polymer and materials science, it can function as a functionalized amide building block to introduce bulky and heterocyclic motifs into complex polymers. In laboratory settings, it is often evaluated for use in formulation studies and as a reference standard in analytical workflows, with final use governed by applicable regulatory requirements.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 20.36
    methanol 49.32
    isopropanol 15.08
    water 0.64
    ethyl acetate 43.79
    n-propanol 21.79
    acetone 48.19
    n-butanol 16.55
    acetonitrile 19.86
    DMF 95.84
    toluene 14.09
    isobutanol 14.71
    1,4-dioxane 39.27
    methyl acetate 53.43
    THF 81.02
    2-butanone 52.04
    n-pentanol 15.57
    sec-butanol 17.13
    n-hexane 0.69
    ethylene glycol 14.44
    NMP 253.81
    cyclohexane 0.96
    DMSO 75.65
    n-butyl acetate 17.2
    n-octanol 6.41
    chloroform 96.81
    n-propyl acetate 20.87
    acetic acid 278.26
    dichloromethane 77.49
    cyclohexanone 86.61
    propylene glycol 20.78
    isopropyl acetate 24.96
    DMAc 236.93
    2-ethoxyethanol 48.14
    isopentanol 12.9
    n-heptane 0.54
    ethyl formate 33.08
    1,2-dichloroethane 37.92
    n-hexanol 9.75
    2-methoxyethanol 68.12
    isobutyl acetate 12.42
    tetrachloromethane 15.34
    n-pentyl acetate 21.67
    transcutol 85.54
    n-heptanol 8.79
    ethylbenzene 4.97
    MIBK 16.55
    2-propoxyethanol 44.27
    tert-butanol 12.82
    MTBE 10.6
    2-butoxyethanol 36.15
    propionic acid 72.58
    o-xylene 8.91
    formic acid 131.58
    diethyl ether 11.3
    m-xylene 7.54
    p-xylene 7.48
    chlorobenzene 23.14
    dimethyl carbonate 50.72
    n-octane 0.36
    formamide 91.05
    cyclopentanone 109.34
    2-pentanone 35.82
    anisole 11.07
    cyclopentyl methyl ether 27.1
    gamma-butyrolactone 153.74
    1-methoxy-2-propanol 48.82
    pyridine 51.65
    3-pentanone 34.03
    furfural 109.12
    n-dodecane 0.3
    diethylene glycol 40.89
    diisopropyl ether 3.07
    tert-amyl alcohol 16.43
    acetylacetone 59.94
    n-hexadecane 0.34
    acetophenone 25.24
    methyl propionate 52.67
    isopentyl acetate 14.49
    trichloroethylene 113.71
    n-nonanol 6.72
    cyclohexanol 18.78
    benzyl alcohol 23.2
    2-ethylhexanol 5.41
    isooctanol 6.44
    dipropyl ether 5.86
    1,2-dichlorobenzene 21.82
    ethyl lactate 22.46
    propylene carbonate 77.93
    n-methylformamide 66.11
    2-pentanol 10.48
    n-pentane 0.73
    1-propoxy-2-propanol 26.27
    1-methoxy-2-propyl acetate 30.21
    2-(2-methoxypropoxy) propanol 25.04
    mesitylene 3.4
    ε-caprolactone 89.27
    p-cymene 2.92
    epichlorohydrin 105.65
    1,1,1-trichloroethane 42.04
    2-aminoethanol 24.41
    morpholine-4-carbaldehyde 132.98
    sulfolane 178.34
    2,2,4-trimethylpentane 0.57
    2-methyltetrahydrofuran 42.34
    n-hexyl acetate 20.37
    isooctane 0.24
    2-(2-butoxyethoxy)ethanol 33.49
    sec-butyl acetate 14.6
    tert-butyl acetate 18.23
    decalin 0.63
    glycerin 45.04
    diglyme 53.73
    acrylic acid 97.79
    isopropyl myristate 5.14
    n-butyric acid 73.23
    acetyl acetate 50.52
    di(2-ethylhexyl) phthalate 11.41
    ethyl propionate 19.64
    nitromethane 193.08
    1,2-diethoxyethane 18.03
    benzonitrile 20.17
    trioctyl phosphate 7.28
    1-bromopropane 15.36
    gamma-valerolactone 181.0
    n-decanol 4.44
    triethyl phosphate 9.95
    4-methyl-2-pentanol 5.85
    propionitrile 18.1
    vinylene carbonate 80.17
    1,1,2-trichlorotrifluoroethane 160.0
    DMS 30.13
    cumene 3.27
    2-octanol 5.05
    2-hexanone 22.11
    octyl acetate 9.69
    limonene 4.17
    1,2-dimethoxyethane 38.35
    ethyl orthosilicate 8.75
    tributyl phosphate 8.13
    diacetone alcohol 35.28
    N,N-dimethylaniline 9.81
    acrylonitrile 30.12
    aniline 26.55
    1,3-propanediol 33.16
    bromobenzene 21.53
    dibromomethane 39.53
    1,1,2,2-tetrachloroethane 85.04
    2-methyl-cyclohexyl acetate 12.63
    tetrabutyl urea 11.93
    diisobutyl methanol 2.57
    2-phenylethanol 17.66
    styrene 6.41
    dioctyl adipate 11.02
    dimethyl sulfate 91.15
    ethyl butyrate 13.0
    methyl lactate 57.24
    butyl lactate 23.98
    diethyl carbonate 10.05
    propanediol butyl ether 32.4
    triethyl orthoformate 11.01
    p-tert-butyltoluene 2.61
    methyl 4-tert-butylbenzoate 22.76
    morpholine 52.71
    tert-butylamine 4.64
    n-dodecanol 2.97
    dimethoxymethane 54.81
    ethylene carbonate 60.83
    cyrene 48.89
    2-ethoxyethyl acetate 41.98
    2-ethylhexyl acetate 11.71
    1,2,4-trichlorobenzene 33.5
    4-methylpyridine 46.73
    dibutyl ether 4.99
    2,6-dimethyl-4-heptanol 2.57
    DEF 57.2
    dimethyl isosorbide 35.85
    tetrachloroethylene 60.94
    eugenol 23.33
    triacetin 34.67
    span 80 24.89
    1,4-butanediol 19.67
    1,1-dichloroethane 40.61
    2-methyl-1-pentanol 13.66
    methyl formate 59.87
    2-methyl-1-butanol 15.48
    n-decane 0.54
    butyronitrile 13.57
    3,7-dimethyl-1-octanol 4.98
    1-chlorooctane 2.95
    1-chlorotetradecane 1.11
    n-nonane 0.47
    undecane 0.39
    tert-butylcyclohexane 0.5
    cyclooctane 0.42
    cyclopentanol 30.77
    tetrahydropyran 26.62
    tert-amyl methyl ether 11.59
    2,5,8-trioxanonane 32.19
    1-hexene 3.13
    2-isopropoxyethanol 30.19
    2,2,2-trifluoroethanol 126.34
    methyl butyrate 26.14

    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