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

C21H26N2O — CID 93076709

IUPAC(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C21H26N2O/c1-16-11-13-18(14-12-16)20-10-4-3-7-15-23(20)21(24)22-19-9-6-5-8-17(19)2/h5-6,8-9,11-14,20H,3-4,7,10,15H2,1-2H3,(H,22,24)/t20-/m1/s1
InChIKeyAPRGPXNXDUWTFN-HXUWFJFHSA-N
MW322.45 g/mol
LogP5.45
Rot. Bonds2

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

(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide (PubChem CID 93076709) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
PubChem CID93076709
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
SMILESCc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2C)cc1
InChIInChI=1S/C21H26N2O/c1-16-11-13-18(14-12-16)20-10-4-3-7-15-23(20)21(24)22-19-9-6-5-8-17(19)2/h5-6,8-9,11-14,20H,3-4,7,10,15H2,1-2H3,(H,22,24)/t20-/m1/s1
InChIKeyAPRGPXNXDUWTFN-HXUWFJFHSA-N
XLogP5.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.45
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
(2S)-N-(2-bromophenyl)-2-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856141
(2R)-N-(2-methylphenyl)-2-(5-methylthiophen-2-yl)azepane-1-carboxamide
CID 92503119
N-(3,5-dimethylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 53096340
2-methyl-N-(2-methylphenyl)piperidine-1-carboxamide
CID 6460442
(2S)-2-(4-methylphenyl)-N-(2-nitrophenyl)pyrrolidine-1-carboxamide
CID 51855647
(2R)-N-(2,4-difluorophenyl)-2-(4-methylphenyl)azepane-1-carboxamide
CID 93076835
2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-(2-methylphenyl)azepane-1-carboxamide
CID 75473868
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
(2R)-N-(2-methoxyphenyl)-2-(4-methoxyphenyl)azepane-1-carboxamide
CID 41013165
2-(4-methylphenyl)-N-(2-phenylethyl)azepane-1-carboxamide
CID 53013117
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide (CID 93076709) is (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide is Cc1ccc([C@H]2CCCCCN2C(=O)Nc2ccccc2C)cc1.
What is the InChIKey of (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
The InChIKey is APRGPXNXDUWTFN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H26N2O/c1-16-11-13-18(14-12-16)20-10-4-3-7-15-23(20)21(24)22-19-9-6-5-8-17(19)2/h5-6,8-9,11-14,20H,3-4,7,10,15H2,1-2H3,(H,22,24)/t20-/m1/s1.
What are the key properties of (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide?
(2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide has a molecular weight of 322.45 g/mol, XLogP of 5.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-methylphenyl)-2-(4-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 93076709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).