1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile

C18H22N2O2 — CID 49063573

IUPAC1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
SMILESCc1ccc(C(=O)CCC(=O)N2CCC(C#N)CC2)cc1C
InChIInChI=1S/C18H22N2O2/c1-13-3-4-16(11-14(13)2)17(21)5-6-18(22)20-9-7-15(12-19)8-10-20/h3-4,11,15H,5-10H2,1-2H3
InChIKeyPWSSRIJFIRYXFC-UHFFFAOYSA-N
MW298.39 g/mol
LogP3.03
Rot. Bonds4

About 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile

1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile (PubChem CID 49063573) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
PubChem CID49063573
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
SMILESCc1ccc(C(=O)CCC(=O)N2CCC(C#N)CC2)cc1C
InChIInChI=1S/C18H22N2O2/c1-13-3-4-16(11-14(13)2)17(21)5-6-18(22)20-9-7-15(12-19)8-10-20/h3-4,11,15H,5-10H2,1-2H3
InChIKeyPWSSRIJFIRYXFC-UHFFFAOYSA-N
XLogP3.03
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-fluorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49064717
1-(3,4-dimethylphenyl)-4-piperidin-1-ylbutane-1,4-dione
CID 94282653
1-(3,4-dimethylphenyl)-4-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]butane-1,4-dione
CID 55589151
1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-(3,4-dimethylphenyl)butane-1,4-dione
CID 86824505
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 108535246
1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 110634386
1-(aziridin-1-yl)-4-(4-fluoro-3-methylphenyl)butane-1,4-dione
CID 82116552
1-(3,4-dimethylphenyl)-4-[4-(furan-3-carbonyl)piperazin-1-yl]butane-1,4-dione
CID 32533921
1-butanoylpiperidine-4-carbonitrile
CID 39237347
1-(3,4-dimethylphenyl)-4-[4-(6-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]butane-1,4-dione
CID 108733616
1-(3,4-dimethylphenyl)-4-(3-oxopiperazin-1-yl)butane-1,4-dione
CID 31097688
1-(3,4-dimethylphenyl)-4-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 27514748

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile (CID 49063573) is 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile is Cc1ccc(C(=O)CCC(=O)N2CCC(C#N)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
The InChIKey is PWSSRIJFIRYXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-13-3-4-16(11-14(13)2)17(21)5-6-18(22)20-9-7-15(12-19)8-10-20/h3-4,11,15H,5-10H2,1-2H3.
What are the key properties of 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile?
1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile has a molecular weight of 298.39 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile is sourced from PubChem (CID 49063573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).