(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide

C20H23ClN2O — CID 93076759

IUPAC(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H23ClN2O/c21-18-12-7-6-11-17(18)19-13-5-2-8-14-23(19)20(24)22-15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2,(H,22,24)/t19-/m0/s1
InChIKeyQQSWZIXRFZLVJQ-IBGZPJMESA-N
MW342.87 g/mol
LogP5.17
Rot. Bonds3

About (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide

(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide (PubChem CID 93076759) has the molecular formula C20H23ClN2O and a molecular weight of 342.87 g/mol. Its IUPAC name is (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
PubChem CID93076759
Molecular FormulaC20H23ClN2O
Molecular Weight342.87 g/mol
Exact Mass342.15
IUPAC Name(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCCCC[C@H]1c1ccccc1Cl
InChIInChI=1S/C20H23ClN2O/c21-18-12-7-6-11-17(18)19-13-5-2-8-14-23(19)20(24)22-15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2,(H,22,24)/t19-/m0/s1
InChIKeyQQSWZIXRFZLVJQ-IBGZPJMESA-N
XLogP5.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.87
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide?
The IUPAC name of (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide (CID 93076759) is (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide.
What is the SMILES notation for (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide?
The canonical SMILES for (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide is O=C(NCc1ccccc1)N1CCCCC[C@H]1c1ccccc1Cl.
What is the InChIKey of (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide?
The InChIKey is QQSWZIXRFZLVJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23ClN2O/c21-18-12-7-6-11-17(18)19-13-5-2-8-14-23(19)20(24)22-15-16-9-3-1-4-10-16/h1,3-4,6-7,9-12,19H,2,5,8,13-15H2,(H,22,24)/t19-/m0/s1.
What are the key properties of (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide?
(2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide has a molecular weight of 342.87 g/mol, XLogP of 5.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-benzyl-2-(2-chlorophenyl)azepane-1-carboxamide is sourced from PubChem (CID 93076759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).