4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile

C16H20ClN3O — CID 43348090

IUPAC4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H20ClN3O/c1-12(16(21)20-8-4-2-3-5-9-20)19-14-7-6-13(11-18)15(17)10-14/h6-7,10,12,19H,2-5,8-9H2,1H3
InChIKeyYEPUTOKZKRBRST-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.41
Rot. Bonds3

About 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile

4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile (PubChem CID 43348090) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
PubChem CID43348090
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile
SMILESCC(Nc1ccc(C#N)c(Cl)c1)C(=O)N1CCCCCC1
InChIInChI=1S/C16H20ClN3O/c1-12(16(21)20-8-4-2-3-5-9-20)19-14-7-6-13(11-18)15(17)10-14/h6-7,10,12,19H,2-5,8-9H2,1H3
InChIKeyYEPUTOKZKRBRST-UHFFFAOYSA-N
XLogP3.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-fluorobenzonitrile
CID 62316286
2-(3-chloro-4-cyanoanilino)-N-cyclopentylpropanamide
CID 43168430
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
5-fluoro-2-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 82016089
2-(4-acetylanilino)-1-piperidin-1-ylpropan-1-one
CID 115571713
2-(4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083406
2-[4-[(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]phenoxy]benzonitrile
CID 47072913
2-(3-fluoro-4-methylanilino)-1-piperidin-1-ylpropan-1-one
CID 43083632
2-(3-chloro-4-cyanoanilino)-N-pentan-2-ylpropanamide
CID 43348095
(2R)-2-(naphthalen-2-ylamino)-1-pyrrolidin-1-ylpropan-1-one
CID 41328427
1-(azepan-1-yl)-2-(2,4,6-trichloroanilino)propan-1-one
CID 43126506
N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile?
The IUPAC name of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile (CID 43348090) is 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile is CC(Nc1ccc(C#N)c(Cl)c1)C(=O)N1CCCCCC1.
What is the InChIKey of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile?
The InChIKey is YEPUTOKZKRBRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-12(16(21)20-8-4-2-3-5-9-20)19-14-7-6-13(11-18)15(17)10-14/h6-7,10,12,19H,2-5,8-9H2,1H3.
What are the key properties of 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile?
4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile has a molecular weight of 305.81 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(azepan-1-yl)-1-oxopropan-2-yl]amino]-2-chlorobenzonitrile is sourced from PubChem (CID 43348090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).