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

C21H26N2O2 — CID 53013061

IUPACN-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCCCC2c2cccc(C)c2)c1
InChIInChI=1S/C21H26N2O2/c1-16-8-6-9-17(14-16)20-12-4-3-5-13-23(20)21(24)22-18-10-7-11-19(15-18)25-2/h6-11,14-15,20H,3-5,12-13H2,1-2H3,(H,22,24)
InChIKeyHRFDAIYJPMDLHQ-UHFFFAOYSA-N
MW338.45 g/mol
LogP5.15
Rot. Bonds3

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

N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide (PubChem CID 53013061) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
PubChem CID53013061
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC NameN-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCOc1cccc(NC(=O)N2CCCCCC2c2cccc(C)c2)c1
InChIInChI=1S/C21H26N2O2/c1-16-8-6-9-17(14-16)20-12-4-3-5-13-23(20)21(24)22-18-10-7-11-19(15-18)25-2/h6-11,14-15,20H,3-5,12-13H2,1-2H3,(H,22,24)
InChIKeyHRFDAIYJPMDLHQ-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-(3,5-dimethoxyphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 51855985
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
N-(3-bromophenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86986361
N-(3-ethylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987252
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2S)-N-(2-methoxyphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 94080897
(2S)-N-(3-methoxyphenyl)-2-(2-methylphenyl)pyrrolidine-1-carboxamide
CID 51856233
N-(3-fluoro-4-methylphenyl)-2-(3-methoxyphenyl)pyrrolidine-1-carboxamide
CID 86987034
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The IUPAC name of N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide (CID 53013061) is N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide is COc1cccc(NC(=O)N2CCCCCC2c2cccc(C)c2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The InChIKey is HRFDAIYJPMDLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16-8-6-9-17(14-16)20-12-4-3-5-13-23(20)21(24)22-18-10-7-11-19(15-18)25-2/h6-11,14-15,20H,3-5,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide?
N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide has a molecular weight of 338.45 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 53013061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).