N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide

C20H23ClN2O — CID 53013090

IUPACN-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc(C2CCCCCN2C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H23ClN2O/c1-15-8-7-9-16(14-15)19-12-3-2-6-13-23(19)20(24)22-18-11-5-4-10-17(18)21/h4-5,7-11,14,19H,2-3,6,12-13H2,1H3,(H,22,24)
InChIKeyDQGAGUUCZBZQHW-UHFFFAOYSA-N
MW342.87 g/mol
LogP5.80
Rot. Bonds2

About N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide

N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide (PubChem CID 53013090) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
PubChem CID53013090
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC NameN-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc(C2CCCCCN2C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H23ClN2O/c1-15-8-7-9-16(14-15)19-12-3-2-6-13-23(19)20(24)22-18-11-5-4-10-17(18)21/h4-5,7-11,14,19H,2-3,6,12-13H2,1H3,(H,22,24)
InChIKeyDQGAGUUCZBZQHW-UHFFFAOYSA-N
XLogP5.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-(2-chlorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076743
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
N-(2-chlorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746949
(2S)-N-(2-methoxyphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 94080897
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
(2R)-2-(3-methylphenyl)-N-[2-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 94080902
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
(2R)-N-(2-chlorophenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503171
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
(2R)-N-(3-chloro-4-fluorophenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 51856550
N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013061

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide (CID 53013090) is N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide is Cc1cccc(C2CCCCCN2C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The InChIKey is DQGAGUUCZBZQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O/c1-15-8-7-9-16(14-15)19-12-3-2-6-13-23(19)20(24)22-18-11-5-4-10-17(18)21/h4-5,7-11,14,19H,2-3,6,12-13H2,1H3,(H,22,24).
What are the key properties of N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide has a molecular weight of 342.87 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 53013090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).