N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide

C18H28N2O2 — CID 53013098

IUPACN-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCOCCCNC(=O)N1CCCCCC1c1ccc(C)cc1
InChIInChI=1S/C18H28N2O2/c1-15-8-10-16(11-9-15)17-7-4-3-5-13-20(17)18(21)19-12-6-14-22-2/h8-11,17H,3-7,12-14H2,1-2H3,(H,19,21)
InChIKeyFIGUROVIIHKDGC-UHFFFAOYSA-N
MW304.43 g/mol
LogP3.66
Rot. Bonds5

About N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide

N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide (PubChem CID 53013098) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
PubChem CID53013098
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC NameN-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCOCCCNC(=O)N1CCCCCC1c1ccc(C)cc1
InChIInChI=1S/C18H28N2O2/c1-15-8-10-16(11-9-15)17-7-4-3-5-13-20(17)18(21)19-12-6-14-22-2/h8-11,17H,3-7,12-14H2,1-2H3,(H,19,21)
InChIKeyFIGUROVIIHKDGC-UHFFFAOYSA-N
XLogP3.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-phenylethyl)morpholine-4-carboxamide
CID 3136314
N-hydroxy-N''-[1-(4-isobutylphenyl)ethyl]urea
CID 10847424
3-cyclohexyl-4-(4-heptylphenyl)-5-methyl-1H-imidazol-2-one
CID 44455097
4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide
CID 45277090
1-[(4-Ethylphenyl)methyl]-1,3-diazinan-2-one
CID 46230954
2-Imidazolinone, 1-(3-(dimethylamino)propyl)-5-p-tolyl-
CID 60535
1-(1,2-Diphenyl-ethyl)-3-(3-hydroxy-propyl)-urea
CID 10979426
N-cycloheptyl-2-[(4-methylphenyl)methylcarbamoylamino]acetamide
CID 18158963
1-(3-Hydroxypropyl)-3-[(4-methylphenyl)methyl]urea
CID 25549116
3-cyclohexyl-5-methyl-4-(4-tetradecylphenyl)-1H-imidazol-2-one
CID 44455026
3-cyclohexyl-4-(4-dodecylphenyl)-5-methyl-1H-imidazol-2-one
CID 44455063
3-cyclohexyl-4-(4-decylphenyl)-5-methyl-1H-imidazol-2-one
CID 44455065

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide (CID 53013098) is N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide is COCCCNC(=O)N1CCCCCC1c1ccc(C)cc1.
What is the InChIKey of N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The InChIKey is FIGUROVIIHKDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-15-8-10-16(11-9-15)17-7-4-3-5-13-20(17)18(21)19-12-6-14-22-2/h8-11,17H,3-7,12-14H2,1-2H3,(H,19,21).
What are the key properties of N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide has a molecular weight of 304.43 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 53013098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).