benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane

C32H50N2O3 — CID 159508559

IUPACbenzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane
SMILESCCCCCCCCC.Cc1ccc(CCC(=O)NCCCN(C)C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C23H30N2O3.C9H20/c1-18-10-11-20(16-19(18)2)12-13-22(26)24-14-7-15-25(3)23(27)28-17-21-8-5-4-6-9-21;1-3-5-7-9-8-6-4-2/h4-6,8-11,16H,7,12-15,17H2,1-3H3,(H,24,26);3-9H2,1-2H3
InChIKeyMAHQJHKMTWBYQD-UHFFFAOYSA-N
MW510.76 g/mol
LogP7.77
Rot. Bonds15

About benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane

benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane (PubChem CID 159508559) has the molecular formula C32H50N2O3 and a molecular weight of 510.76 g/mol. Its IUPAC name is benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane.

Molecular Properties

Compound Namebenzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane
PubChem CID159508559
Molecular FormulaC32H50N2O3
Molecular Weight510.76 g/mol
Exact Mass510.38
IUPAC Namebenzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane
SMILESCCCCCCCCC.Cc1ccc(CCC(=O)NCCCN(C)C(=O)OCc2ccccc2)cc1C
InChIInChI=1S/C23H30N2O3.C9H20/c1-18-10-11-20(16-19(18)2)12-13-22(26)24-14-7-15-25(3)23(27)28-17-21-8-5-4-6-9-21;1-3-5-7-9-8-6-4-2/h4-6,8-11,16H,7,12-15,17H2,1-3H3,(H,24,26);3-9H2,1-2H3
InChIKeyMAHQJHKMTWBYQD-UHFFFAOYSA-N
XLogP7.77
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.76
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[benzyl(methyl)amino]propyl]octanamide
CID 173154177
3-(3,4-dimethoxyphenyl)-N-hexylpropanamide
CID 19220639
methyl 5-[methyl(phenylmethoxycarbonyl)amino]pentanoate
CID 139381333
N-(4-phenylbutyl)hexanamide
CID 4985988
N-[2-(3-phenylpropanoylamino)ethyl]butanamide
CID 108573772
N-hexyl-3-phenylpropanamide;N-prop-2-enylformamide
CID 143196277
N-[3-(dimethylamino)propyl]-3-(4-methylphenyl)propanamide
CID 110755343
3-(3,4-dimethylphenyl)-N-(3-pyridin-3-ylpropyl)propanamide
CID 91761122
4-[2-[[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]ethyl]benzoic acid
CID 174478918
benzyl 3-[4-(nonadecylamino)phenyl]propanoate
CID 20525921
N-(2-phenylmethoxyethyl)octadecanamide
CID 3875168
N-(3-aminopropyl)-3-(3-methyl-4-phenylmethoxyphenyl)-N-pentylpropanamide
CID 121399532

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane?
The IUPAC name of benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane (CID 159508559) is benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane.
What is the SMILES notation for benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane?
The canonical SMILES for benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane is CCCCCCCCC.Cc1ccc(CCC(=O)NCCCN(C)C(=O)OCc2ccccc2)cc1C.
What is the InChIKey of benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane?
The InChIKey is MAHQJHKMTWBYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3.C9H20/c1-18-10-11-20(16-19(18)2)12-13-22(26)24-14-7-15-25(3)23(27)28-17-21-8-5-4-6-9-21;1-3-5-7-9-8-6-4-2/h4-6,8-11,16H,7,12-15,17H2,1-3H3,(H,24,26);3-9H2,1-2H3.
What are the key properties of benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane?
benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane has a molecular weight of 510.76 g/mol, XLogP of 7.77, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-(3,4-dimethylphenyl)propanoylamino]propyl]-N-methylcarbamate;nonane is sourced from PubChem (CID 159508559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).