3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide

C21H23ClN2O2 — CID 109056704

IUPAC3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-15-9-10-18(14-19(15)22)23-20(25)16-7-6-8-17(13-16)21(26)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3,(H,23,25)
InChIKeyDFABOSLFVLXCSI-UHFFFAOYSA-N
MW370.88 g/mol
LogP4.92
Rot. Bonds3

About 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide

3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide (PubChem CID 109056704) has the molecular formula C21H23ClN2O2 and a molecular weight of 370.88 g/mol. Its IUPAC name is 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide.

Molecular Properties

Compound Name3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
PubChem CID109056704
Molecular FormulaC21H23ClN2O2
Molecular Weight370.88 g/mol
Exact Mass370.14
IUPAC Name3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1Cl
InChIInChI=1S/C21H23ClN2O2/c1-15-9-10-18(14-19(15)22)23-20(25)16-7-6-8-17(13-16)21(26)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3,(H,23,25)
InChIKeyDFABOSLFVLXCSI-UHFFFAOYSA-N
XLogP4.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(azepane-1-carbonyl)-N-(3-chloro-4-fluorophenyl)benzamide
CID 109056705
N-(3-acetylphenyl)-3-(azepane-1-carbonyl)benzamide
CID 109056722
6-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)pyridine-2-carboxamide
CID 109099901
3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 109056729
N-(3-chloro-4-methylphenyl)-3-methylbenzamide
CID 710448
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
3-(azepane-1-carbonyl)-N-(2,4,6-trimethylphenyl)benzamide
CID 109056693
N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
CID 17198989
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403
3-(piperidine-1-carbonyl)-N-(4-pyrrolidin-1-ylphenyl)benzamide
CID 109052099
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768

Frequently Asked Questions

What is the IUPAC name of 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide?
The IUPAC name of 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide (CID 109056704) is 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide.
What is the SMILES notation for 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide?
The canonical SMILES for 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(=O)N3CCCCCC3)c2)cc1Cl.
What is the InChIKey of 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide?
The InChIKey is DFABOSLFVLXCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O2/c1-15-9-10-18(14-19(15)22)23-20(25)16-7-6-8-17(13-16)21(26)24-11-4-2-3-5-12-24/h6-10,13-14H,2-5,11-12H2,1H3,(H,23,25).
What are the key properties of 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide?
3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide has a molecular weight of 370.88 g/mol, XLogP of 4.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepane-1-carbonyl)-N-(3-chloro-4-methylphenyl)benzamide is sourced from PubChem (CID 109056704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).