(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide

C19H30N2O — CID 93076879

IUPAC(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc([C@H]2CCCCCN2C(=O)NCCC(C)C)c1
InChIInChI=1S/C19H30N2O/c1-15(2)11-12-20-19(22)21-13-6-4-5-10-18(21)17-9-7-8-16(3)14-17/h7-9,14-15,18H,4-6,10-13H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyPAJWGGBSKVHIBT-GOSISDBHSA-N
MW302.46 g/mol
LogP4.67
Rot. Bonds4

About (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide

(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide (PubChem CID 93076879) has the molecular formula C19H30N2O and a molecular weight of 302.46 g/mol. Its IUPAC name is (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
PubChem CID93076879
Molecular FormulaC19H30N2O
Molecular Weight302.46 g/mol
Exact Mass302.24
IUPAC Name(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
SMILESCc1cccc([C@H]2CCCCCN2C(=O)NCCC(C)C)c1
InChIInChI=1S/C19H30N2O/c1-15(2)11-12-20-19(22)21-13-6-4-5-10-18(21)17-9-7-8-16(3)14-17/h7-9,14-15,18H,4-6,10-13H2,1-3H3,(H,20,22)/t18-/m1/s1
InChIKeyPAJWGGBSKVHIBT-GOSISDBHSA-N
XLogP4.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
CID 53013135
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 138042797
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
2-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-1-carboxamide
CID 50746934
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
4-amino-3-methoxy-1-[2-(3-methylphenyl)azepan-1-yl]butan-1-one
CID 120592694
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 94080915
2-chloro-1-[2-(3-methylphenyl)pyrrolidin-1-yl]ethanone
CID 166174148

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The IUPAC name of (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide (CID 93076879) is (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide.
What is the SMILES notation for (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The canonical SMILES for (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide is Cc1cccc([C@H]2CCCCCN2C(=O)NCCC(C)C)c1.
What is the InChIKey of (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide?
The InChIKey is PAJWGGBSKVHIBT-GOSISDBHSA-N. The full InChI is InChI=1S/C19H30N2O/c1-15(2)11-12-20-19(22)21-13-6-4-5-10-18(21)17-9-7-8-16(3)14-17/h7-9,14-15,18H,4-6,10-13H2,1-3H3,(H,20,22)/t18-/m1/s1.
What are the key properties of (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide?
(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide has a molecular weight of 302.46 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide is sourced from PubChem (CID 93076879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).