4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide

C21H21N3O2 — CID 109049196

IUPAC4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H21N3O2/c22-15-16-5-11-19(12-6-16)23-20(25)17-7-9-18(10-8-17)21(26)24-13-3-1-2-4-14-24/h5-12H,1-4,13-14H2,(H,23,25)
InChIKeyNQZBWIBWKWRZGX-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.83
Rot. Bonds3

About 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide

4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide (PubChem CID 109049196) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide.

Molecular Properties

Compound Name4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
PubChem CID109049196
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(C(=O)N3CCCCCC3)cc2)cc1
InChIInChI=1S/C21H21N3O2/c22-15-16-5-11-19(12-6-16)23-20(25)17-7-9-18(10-8-17)21(26)24-13-3-1-2-4-14-24/h5-12H,1-4,13-14H2,(H,23,25)
InChIKeyNQZBWIBWKWRZGX-UHFFFAOYSA-N
XLogP3.83
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
4-(azepane-1-carbonyl)benzonitrile
CID 7964092
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
N-[4-(azepane-1-carbonyl)phenyl]pyridine-4-carboxamide
CID 17199064
N-(4-cyanophenyl)piperidine-1-carboxamide
CID 89462027
N-phenyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044285
(2R)-N-[4-(azepane-1-carbonyl)phenyl]-2-(4-cyanophenoxy)propanamide
CID 94625699
N-(4-tert-butylphenyl)-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044308
N-(4-ethoxyphenyl)-4-(piperidine-1-carbonyl)benzamide
CID 109044668
4-(phenylcarbamoylamino)-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 55532549
N-[4-(dimethylamino)phenyl]-4-(pyrrolidine-1-carbonyl)benzamide
CID 109044347
3,5-dichloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167664

Frequently Asked Questions

What is the IUPAC name of 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide?
The IUPAC name of 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide (CID 109049196) is 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide.
What is the SMILES notation for 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide?
The canonical SMILES for 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide is N#Cc1ccc(NC(=O)c2ccc(C(=O)N3CCCCCC3)cc2)cc1.
What is the InChIKey of 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide?
The InChIKey is NQZBWIBWKWRZGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c22-15-16-5-11-19(12-6-16)23-20(25)17-7-9-18(10-8-17)21(26)24-13-3-1-2-4-14-24/h5-12H,1-4,13-14H2,(H,23,25).
What are the key properties of 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide?
4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide has a molecular weight of 347.42 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepane-1-carbonyl)-N-(4-cyanophenyl)benzamide is sourced from PubChem (CID 109049196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).