3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide

C22H27N3O2 — CID 86998079

IUPAC3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)Nc2ccccc2N2CCCCCC2)ccc1C
InChIInChI=1S/C22H27N3O2/c1-16-11-12-18(15-20(16)23-17(2)26)22(27)24-19-9-5-6-10-21(19)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyJFUSLSCQDKSEJC-UHFFFAOYSA-N
MW365.48 g/mol
LogP4.59
Rot. Bonds4

About 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide

3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide (PubChem CID 86998079) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide
PubChem CID86998079
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide
SMILESCC(=O)Nc1cc(C(=O)Nc2ccccc2N2CCCCCC2)ccc1C
InChIInChI=1S/C22H27N3O2/c1-16-11-12-18(15-20(16)23-17(2)26)22(27)24-19-9-5-6-10-21(19)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyJFUSLSCQDKSEJC-UHFFFAOYSA-N
XLogP4.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-dimethyl-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 7492197
N-[2-(azepan-1-yl)phenyl]benzamide
CID 24652732
4-amino-N-(2-piperidin-1-ylphenyl)benzamide
CID 119828017
3-iodo-N-(2-piperidin-1-ylphenyl)benzamide
CID 4501683
3,4-dichloro-N-(2-pyrrolidin-1-ylphenyl)benzamide
CID 960458
N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2996637
1-(2-methylphenyl)-3-(2-piperidin-1-ylphenyl)urea
CID 2814230
N-[2-(azepan-1-yl)phenyl]-4-ethylbenzamide
CID 18267161
3-methyl-N-(2-piperidin-1-ylphenyl)thiophene-2-carboxamide
CID 35728610
3-amino-4-methyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 28723668
3-chloro-4-methyl-N-(2-morpholin-4-ylphenyl)benzamide
CID 898180
2-methyl-5-methylsulfanyl-N-(2-piperidin-1-ylphenyl)benzamide
CID 37172830

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide (CID 86998079) is 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide is CC(=O)Nc1cc(C(=O)Nc2ccccc2N2CCCCCC2)ccc1C.
What is the InChIKey of 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide?
The InChIKey is JFUSLSCQDKSEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-16-11-12-18(15-20(16)23-17(2)26)22(27)24-19-9-5-6-10-21(19)25-13-7-3-4-8-14-25/h5-6,9-12,15H,3-4,7-8,13-14H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide?
3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide has a molecular weight of 365.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[2-(azepan-1-yl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 86998079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).