N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide

C21H24N2O2 — CID 17198989

IUPACN-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C21H24N2O2/c1-16-7-6-8-18(15-16)20(24)22-19-11-9-17(10-12-19)21(25)23-13-4-2-3-5-14-23/h6-12,15H,2-5,13-14H2,1H3,(H,22,24)
InChIKeyYCLKGKDBLPWDPT-UHFFFAOYSA-N
MW336.44 g/mol
LogP4.26
Rot. Bonds3

About N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide

N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide (PubChem CID 17198989) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
PubChem CID17198989
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1
InChIInChI=1S/C21H24N2O2/c1-16-7-6-8-18(15-16)20(24)22-19-11-9-17(10-12-19)21(25)23-13-4-2-3-5-14-23/h6-12,15H,2-5,13-14H2,1H3,(H,22,24)
InChIKeyYCLKGKDBLPWDPT-UHFFFAOYSA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-[[2-[3-(azepane-1-carbonyl)anilino]acetyl]amino]phenyl]-3-methylbenzamide
CID 54841798
3-chloro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2970403
3-amino-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 6939897
3-fluoro-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 2971545
N-[4-(azepane-1-carbonyl)phenyl]benzamide
CID 17153241
5-methyl-N-[4-(piperidine-1-carbonyl)phenyl]thiophene-3-carboxamide
CID 2970344
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
3-chloro-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17172890
1-N,4-N-bis[4-(pyrrolidine-1-carbonyl)phenyl]benzene-1,4-dicarboxamide
CID 17196721
3-iodo-4-methyl-N-[4-(piperidine-1-carbonyl)phenyl]benzamide
CID 26167470
3-methyl-N-[4-[[(3-methylbenzoyl)amino]carbamoyl]phenyl]benzamide
CID 3426380
3-(azepane-1-carbonyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 109056729

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide (CID 17198989) is N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2ccc(C(=O)N3CCCCCC3)cc2)c1.
What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide?
The InChIKey is YCLKGKDBLPWDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-16-7-6-8-18(15-16)20(24)22-19-11-9-17(10-12-19)21(25)23-13-4-2-3-5-14-23/h6-12,15H,2-5,13-14H2,1H3,(H,22,24).
What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide?
N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide has a molecular weight of 336.44 g/mol, XLogP of 4.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepane-1-carbonyl)phenyl]-3-methylbenzamide is sourced from PubChem (CID 17198989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).