3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile

C15H18N2O — CID 62877694

IUPAC3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C15H18N2O/c16-12-14(13-8-4-3-5-9-13)15(18)17-10-6-1-2-7-11-17/h3-5,8-9,14H,1-2,6-7,10-11H2
InChIKeyPTEFIPNFFIPXRE-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.70
Rot. Bonds2

About 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile

3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile (PubChem CID 62877694) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
PubChem CID62877694
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile
SMILESN#CC(C(=O)N1CCCCCC1)c1ccccc1
InChIInChI=1S/C15H18N2O/c16-12-14(13-8-4-3-5-9-13)15(18)17-10-6-1-2-7-11-17/h3-5,8-9,14H,1-2,6-7,10-11H2
InChIKeyPTEFIPNFFIPXRE-UHFFFAOYSA-N
XLogP2.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile 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

3-(4-acetyl-1,4-diazepan-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878066
3-(1,4-oxazepan-4-yl)-3-oxo-2-phenylpropanenitrile
CID 55154093
3-(4-hydroxypiperidin-1-yl)-3-oxo-2-phenylpropanenitrile
CID 62878930
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871
3-oxo-5,5-diphenyl-2-(pyrrolidine-1-carbonyl)pentanenitrile
CID 51086285
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
3-cyclohexyl-3-oxo-2-phenylpropanenitrile
CID 43156648
1-[4-(2,2-diphenylacetyl)-1,4-diazepan-1-yl]-2,2-diphenylethanone
CID 5069183
2-cyclopropyl-2-phenyl-1-pyrrolidin-1-ylethanone
CID 110406993
2-phenyl-1-piperidin-1-yl-2-pyrrolidin-1-ylethanone
CID 47010733
(2R)-2-cyano-2-phenylacetic acid
CID 6999087

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile?
The IUPAC name of 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile (CID 62877694) is 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile.
What is the SMILES notation for 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile?
The canonical SMILES for 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile is N#CC(C(=O)N1CCCCCC1)c1ccccc1.
What is the InChIKey of 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile?
The InChIKey is PTEFIPNFFIPXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c16-12-14(13-8-4-3-5-9-13)15(18)17-10-6-1-2-7-11-17/h3-5,8-9,14H,1-2,6-7,10-11H2.
What are the key properties of 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile?
3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile has a molecular weight of 242.32 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-yl)-3-oxo-2-phenylpropanenitrile is sourced from PubChem (CID 62877694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).