2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide

C17H26N2O — CID 53013135

IUPAC2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCc1cccc(C2CCCCCN2C(=O)NC(C)C)c1
InChIInChI=1S/C17H26N2O/c1-13(2)18-17(20)19-11-6-4-5-10-16(19)15-9-7-8-14(3)12-15/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,18,20)
InChIKeyOQUQJOXDRJTFHB-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.03
Rot. Bonds2

About 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide

2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide (PubChem CID 53013135) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
PubChem CID53013135
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCc1cccc(C2CCCCCN2C(=O)NC(C)C)c1
InChIInChI=1S/C17H26N2O/c1-13(2)18-17(20)19-11-6-4-5-10-16(19)15-9-7-8-14(3)12-15/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,18,20)
InChIKeyOQUQJOXDRJTFHB-UHFFFAOYSA-N
XLogP4.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-N-(3-methylbutyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076879
N-(2-chlorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013090
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
(2R)-N-(2-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076725
N-(3-methoxyphenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 53013061
N-(3,5-dimethylphenyl)-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 50747165
(2S)-2-(3-methylphenyl)-N-(4-methylphenyl)pyrrolidine-1-carboxamide
CID 51856238
(2S)-2-amino-1-[2-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 119288516
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
(2S)-N-[(3-methoxyphenyl)methyl]-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076830
(2R,5S)-2-(3-methylphenyl)-5-(morpholine-4-carbonyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 93328379

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide?
The IUPAC name of 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide (CID 53013135) is 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide.
What is the SMILES notation for 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide?
The canonical SMILES for 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide is Cc1cccc(C2CCCCCN2C(=O)NC(C)C)c1.
What is the InChIKey of 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide?
The InChIKey is OQUQJOXDRJTFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13(2)18-17(20)19-11-6-4-5-10-16(19)15-9-7-8-14(3)12-15/h7-9,12-13,16H,4-6,10-11H2,1-3H3,(H,18,20).
What are the key properties of 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide?
2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide has a molecular weight of 274.41 g/mol, XLogP of 4.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenyl)-N-propan-2-ylazepane-1-carboxamide is sourced from PubChem (CID 53013135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).