3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile

C20H18N2O2 — CID 53383774

IUPAC3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)C(=O)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C20H18N2O2/c21-14-15-5-4-8-18(13-15)19(23)20(24)22-11-9-17(10-12-22)16-6-2-1-3-7-16/h1-8,13,17H,9-12H2
InChIKeyJMPGRKZSTRHFGW-UHFFFAOYSA-N
MW318.38 g/mol
LogP3.15
Rot. Bonds3

About 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile

3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile (PubChem CID 53383774) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile.

Molecular Properties

Compound Name3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile
PubChem CID53383774
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile
SMILESN#Cc1cccc(C(=O)C(=O)N2CCC(c3ccccc3)CC2)c1
InChIInChI=1S/C20H18N2O2/c21-14-15-5-4-8-18(13-15)19(23)20(24)22-11-9-17(10-12-22)16-6-2-1-3-7-16/h1-8,13,17H,9-12H2
InChIKeyJMPGRKZSTRHFGW-UHFFFAOYSA-N
XLogP3.15
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-Benzyl-1-(3-methylbenzoyl)piperidine
CID 1378917
[1-(4-Methylbenzoyl)piperidin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 2741902
1,2-Diphenyl-3-(1-piperidinyl)-1-propanone
CID 89341
N-methyl-N-(2-{1-[(3-methylphenyl)methyl]piperidin-4-yl}ethyl)benzamide hydrochloride
CID 14553628
2'-(1-Piperidinylcarbonyl)-2-biphenylcarbonitrile
CID 978305
2-(4-Benzylpiperidin-1-yl)-1-phenylethanone;hydrochloride
CID 14280772
1-(3-Acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-methylphenyl)piperidin-1-yl]butan-1-one
CID 57401507
1-(3-Acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(2-methylphenyl)piperidin-1-yl]butan-1-one
CID 57403264
4-Biphenylyl(1-propionyl-3-piperidinyl)methanone
CID 23723754
1-(4-Benzylpiperidin-1-yl)-2-phenylethane-1,2-dione
CID 53383100
1-Phenyl-2-(4-phenylpiperidin-1-yl)ethane-1,2-dione
CID 53383782
1-phenyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]ethane-1,2-dione
CID 53383784

Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile?
The IUPAC name of 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile (CID 53383774) is 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile.
What is the SMILES notation for 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile?
The canonical SMILES for 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile is N#Cc1cccc(C(=O)C(=O)N2CCC(c3ccccc3)CC2)c1.
What is the InChIKey of 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile?
The InChIKey is JMPGRKZSTRHFGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O2/c21-14-15-5-4-8-18(13-15)19(23)20(24)22-11-9-17(10-12-22)16-6-2-1-3-7-16/h1-8,13,17H,9-12H2.
What are the key properties of 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile?
3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile has a molecular weight of 318.38 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-(4-phenylpiperidin-1-yl)acetyl]benzonitrile is sourced from PubChem (CID 53383774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).