4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide

C17H27N3O — CID 63627419

IUPAC4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide
SMILESCNC(C)c1cccc(NC(=O)N2CCCC(C)CC2)c1
InChIInChI=1S/C17H27N3O/c1-13-6-5-10-20(11-9-13)17(21)19-16-8-4-7-15(12-16)14(2)18-3/h4,7-8,12-14,18H,5-6,9-11H2,1-3H3,(H,19,21)
InChIKeyHZSVPRSAJSVKAQ-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.62
Rot. Bonds3

About 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide

4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide (PubChem CID 63627419) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide
PubChem CID63627419
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide
SMILESCNC(C)c1cccc(NC(=O)N2CCCC(C)CC2)c1
InChIInChI=1S/C17H27N3O/c1-13-6-5-10-20(11-9-13)17(21)19-16-8-4-7-15(12-16)14(2)18-3/h4,7-8,12-14,18H,5-6,9-11H2,1-3H3,(H,19,21)
InChIKeyHZSVPRSAJSVKAQ-UHFFFAOYSA-N
XLogP3.62
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]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

3-methyl-N-(3-propan-2-ylphenyl)piperidine-1-carboxamide
CID 47199347
N-[3-[1-(methylamino)ethyl]phenyl]-1,4-thiazepane-4-carboxamide
CID 61423384
(2R,6S)-2,6-dimethyl-N-[3-[1-(methylamino)ethyl]phenyl]piperidine-1-carboxamide
CID 104968384
3-(2-hydroxyethyl)-N-[3-[1-(methylamino)ethyl]phenyl]pyrrolidine-1-carboxamide
CID 114799612
N-[3-[1-(methylamino)ethyl]phenyl]-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 66370506
2-[3-[(4-methylazepane-1-carbonyl)amino]phenyl]acetic acid
CID 65350325
N-[4-(1-hydroxyethyl)phenyl]-4-methylazepane-1-carboxamide
CID 63627417
N-(3-chlorophenyl)-4-methylpiperidine-1-carboxamide
CID 707662
N-[3-(1-hydroxyethyl)phenyl]piperidine-1-carboxamide
CID 61348004
N-[3-[1-(methylamino)ethyl]phenyl]cyclobutanecarboxamide
CID 43507810
N-[1-(3-aminophenyl)ethyl]-4-methylpiperidine-1-carboxamide
CID 79153018
N-[4-[1-(methylamino)ethyl]phenyl]pyrrolidine-1-carboxamide
CID 61339985

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide?
The IUPAC name of 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide (CID 63627419) is 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide?
The canonical SMILES for 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide is CNC(C)c1cccc(NC(=O)N2CCCC(C)CC2)c1.
What is the InChIKey of 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide?
The InChIKey is HZSVPRSAJSVKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13-6-5-10-20(11-9-13)17(21)19-16-8-4-7-15(12-16)14(2)18-3/h4,7-8,12-14,18H,5-6,9-11H2,1-3H3,(H,19,21).
What are the key properties of 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide?
4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide has a molecular weight of 289.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[1-(methylamino)ethyl]phenyl]azepane-1-carboxamide is sourced from PubChem (CID 63627419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).