4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile

C21H22N2O — CID 133457813

IUPAC4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(c2ccccc2C)CC1
InChIInChI=1S/C21H22N2O/c1-15-5-3-4-6-19(15)18-9-11-23(12-10-18)21-13-17(14-22)7-8-20(21)16(2)24/h3-8,13,18H,9-12H2,1-2H3
InChIKeyKRPDFYZQPXFBMO-UHFFFAOYSA-N
MW318.42 g/mol
LogP4.45
Rot. Bonds3

About 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile

4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile (PubChem CID 133457813) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile
PubChem CID133457813
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCC(c2ccccc2C)CC1
InChIInChI=1S/C21H22N2O/c1-15-5-3-4-6-19(15)18-9-11-23(12-10-18)21-13-17(14-22)7-8-20(21)16(2)24/h3-8,13,18H,9-12H2,1-2H3
InChIKeyKRPDFYZQPXFBMO-UHFFFAOYSA-N
XLogP4.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]methanesulfonamide
CID 133466308
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-acetyl-3-[4-(2,4,6-trifluorobenzoyl)piperidin-1-yl]benzonitrile
CID 133458136
4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
CID 133456802
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
N-[1-(2-acetyl-5-cyanophenyl)piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 133456016
1-(4-cyano-2-methylphenyl)piperidine-4-carboxylic acid
CID 55025142
1-(2-acetyl-5-cyanophenyl)-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 133457556
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
CID 133457654
4-methyl-3-(4-methylpiperidin-1-yl)benzonitrile
CID 79686652
4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
CID 133456096

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile (CID 133457813) is 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCC(c2ccccc2C)CC1.
What is the InChIKey of 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile?
The InChIKey is KRPDFYZQPXFBMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-15-5-3-4-6-19(15)18-9-11-23(12-10-18)21-13-17(14-22)7-8-20(21)16(2)24/h3-8,13,18H,9-12H2,1-2H3.
What are the key properties of 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile?
4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile has a molecular weight of 318.42 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 133457813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).