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

C19H30N2O2 — CID 53013102

IUPACN-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCCOCCCNC(=O)N1CCCCCC1c1ccc(C)cc1
InChIInChI=1S/C19H30N2O2/c1-3-23-15-7-13-20-19(22)21-14-6-4-5-8-18(21)17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3,(H,20,22)
InChIKeyYMZSYYZRYCQRIN-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.05
Rot. Bonds6

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

N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide (PubChem CID 53013102) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
PubChem CID53013102
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC NameN-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCCOCCCNC(=O)N1CCCCCC1c1ccc(C)cc1
InChIInChI=1S/C19H30N2O2/c1-3-23-15-7-13-20-19(22)21-14-6-4-5-8-18(21)17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3,(H,20,22)
InChIKeyYMZSYYZRYCQRIN-UHFFFAOYSA-N
XLogP4.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3-ethoxypropyl)-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
4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide
CID 45277090
1-(3-Hydroxypropyl)-3-[(4-methylphenyl)methyl]urea
CID 25549116
4-(4-butylphenyl)-3-cyclohexyl-5-methyl-1H-imidazol-2-one
CID 44455173
3-cyclohexyl-5-methyl-4-(4-pentylphenyl)-1H-imidazol-2-one
CID 44455176
3-butyl-4-(4-butylphenyl)-5-methyl-1H-imidazol-2-one
CID 44455215
4-(4-butylphenyl)-5-methyl-3-propan-2-yl-1H-imidazol-2-one
CID 44455220
3-cyclohexyl-5-methyl-4-(4-propylphenyl)-1H-imidazol-2-one
CID 44455309
4-ethoxy-N-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxamide
CID 47069356
1-(3-Methoxypropyl)-3-[(4-methylphenyl)methyl]urea
CID 47133692
2-(4-fluorophenyl)-N-(3-methoxypropyl)pyrrolidine-1-carboxamide
CID 50746900
2-(3-fluorophenyl)-N-(3-methoxypropyl)pyrrolidine-1-carboxamide
CID 50746957

Frequently Asked Questions

What is the IUPAC name of N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide (CID 53013102) is N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide is CCOCCCNC(=O)N1CCCCCC1c1ccc(C)cc1.
What is the InChIKey of N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The InChIKey is YMZSYYZRYCQRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-3-23-15-7-13-20-19(22)21-14-6-4-5-8-18(21)17-11-9-16(2)10-12-17/h9-12,18H,3-8,13-15H2,1-2H3,(H,20,22).
What are the key properties of N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide?
N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide has a molecular weight of 318.46 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethoxypropyl)-2-(4-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 53013102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).