(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide

C16H23ClN2O — CID 99876758

IUPAC(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCC[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2O/c1-12(2)18-16(20)19-10-4-3-5-14(11-19)13-6-8-15(17)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyVECPTJJXEMLMGP-CQSZACIVSA-N
MW294.83 g/mol
LogP4.03
Rot. Bonds2

About (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide

(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide (PubChem CID 99876758) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
PubChem CID99876758
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide
SMILESCC(C)NC(=O)N1CCCC[C@@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C16H23ClN2O/c1-12(2)18-16(20)19-10-4-3-5-14(11-19)13-6-8-15(17)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,18,20)/t14-/m1/s1
InChIKeyVECPTJJXEMLMGP-CQSZACIVSA-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 ≤ 500294.83
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(4-chlorophenyl)-N-pentan-3-ylazepane-1-carboxamide
CID 121146730
3-(4-chlorophenyl)-N-cyclopentylazepane-1-carboxamide
CID 121146751
1-[4-[3-(4-chlorophenyl)azepane-1-carbonyl]piperidin-1-yl]ethanone
CID 121146440
(3S)-N-(1-acetylpiperidin-4-yl)-3-(4-chlorophenyl)piperidine-1-carboxamide
CID 126433474
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472
(3R)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)azepane-1-carboxamide
CID 99979735
(2S)-2-(4-chlorophenyl)-N-propan-2-ylpyrrolidine-1-carboxamide
CID 51694827
1-[3-(4-chlorophenyl)azepan-1-yl]-2-cyclohexylethanone
CID 121146455
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
N-pentan-3-yl-3-phenylazepane-1-carboxamide
CID 121146230
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
4-N-[(4-chlorophenyl)methyl]-1-N-propan-2-ylpiperidine-1,4-dicarboxamide
CID 113004292

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
The IUPAC name of (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide (CID 99876758) is (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide is CC(C)NC(=O)N1CCCC[C@@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
The InChIKey is VECPTJJXEMLMGP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12(2)18-16(20)19-10-4-3-5-14(11-19)13-6-8-15(17)9-7-13/h6-9,12,14H,3-5,10-11H2,1-2H3,(H,18,20)/t14-/m1/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide?
(3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide has a molecular weight of 294.83 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 (3S)-3-(4-chlorophenyl)-N-propan-2-ylazepane-1-carboxamide is sourced from PubChem (CID 99876758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).