2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide

C22H28N2O — CID 53013117

IUPAC2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O/c1-18-11-13-20(14-12-18)21-10-6-3-7-17-24(21)22(25)23-16-15-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,21H,3,6-7,10,15-17H2,1H3,(H,23,25)
InChIKeyYDQOBBXXCUGPJZ-UHFFFAOYSA-N
MW336.48 g/mol
LogP4.86
Rot. Bonds4

About 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide

2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide (PubChem CID 53013117) has the molecular formula C22H28N2O and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide
PubChem CID53013117
Molecular FormulaC22H28N2O
Molecular Weight336.48 g/mol
Exact Mass336.22
IUPAC Name2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide
SMILESCc1ccc(C2CCCCCN2C(=O)NCCc2ccccc2)cc1
InChIInChI=1S/C22H28N2O/c1-18-11-13-20(14-12-18)21-10-6-3-7-17-24(21)22(25)23-16-15-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,21H,3,6-7,10,15-17H2,1H3,(H,23,25)
InChIKeyYDQOBBXXCUGPJZ-UHFFFAOYSA-N
XLogP4.86
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-[(4-fluorophenyl)methyl]-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076857
4-[[2-(4-methylphenyl)pyrrolidine-1-carbonyl]amino]butanoic acid
CID 122021682
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076709
(2S)-2-(2-hydroxyethyl)-N-[2-(4-methylphenyl)ethyl]piperidine-1-carboxamide
CID 124670162
(2R)-N-(2-chlorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076743
2-(4-methylphenyl)piperidine-1-carboxylic acid
CID 142773311
(2S)-1-(2-phenylethylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 28509967
3-[[2-(4-methoxyphenyl)azepane-1-carbonyl]amino]propanoic acid
CID 122019457
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
N-[2-(4-methylphenyl)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxamide
CID 86962871
N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096340
2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-N-(2-phenylethyl)piperidine-1-carboxamide
CID 53338100

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide (CID 53013117) is 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide is Cc1ccc(C2CCCCCN2C(=O)NCCc2ccccc2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
The InChIKey is YDQOBBXXCUGPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O/c1-18-11-13-20(14-12-18)21-10-6-3-7-17-24(21)22(25)23-16-15-19-8-4-2-5-9-19/h2,4-5,8-9,11-14,21H,3,6-7,10,15-17H2,1H3,(H,23,25).
What are the key properties of 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide?
2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide has a molecular weight of 336.48 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide is sourced from PubChem (CID 53013117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).