1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile

C16H20N2O — CID 116837870

IUPAC1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile
SMILESCc1ccc(CCN2CCC(C#N)CC2=O)cc1C
InChIInChI=1S/C16H20N2O/c1-12-3-4-14(9-13(12)2)5-7-18-8-6-15(11-17)10-16(18)19/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyFOBHWEDQFQREMZ-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.61
Rot. Bonds3

About 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile

1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile (PubChem CID 116837870) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile
PubChem CID116837870
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile
SMILESCc1ccc(CCN2CCC(C#N)CC2=O)cc1C
InChIInChI=1S/C16H20N2O/c1-12-3-4-14(9-13(12)2)5-7-18-8-6-15(11-17)10-16(18)19/h3-4,9,15H,5-8,10H2,1-2H3
InChIKeyFOBHWEDQFQREMZ-UHFFFAOYSA-N
XLogP2.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116837872
2-oxo-1-(2-pyridin-4-ylethyl)piperidine-4-carbonitrile
CID 116837901
1-[(2,5-dimethylphenyl)methyl]-2-oxopiperidine-4-carbonitrile
CID 116838001
1-[2-(4-methylphenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116820334
2-oxo-1-(2-phenoxyethyl)piperidine-4-carbonitrile
CID 116820331
1-[(3-bromophenyl)methyl]-2-oxopiperidine-4-carbonitrile
CID 116838048
1-[2-(4-bromophenoxy)ethyl]-2-oxopiperidine-4-carbonitrile
CID 116820340
1-[2-(3,4-dimethylphenyl)ethyl]piperidin-4-ol
CID 82475686
1-[2-(3,4-dimethylphenoxy)ethyl]piperidine-4-carbonitrile
CID 39359835
4-(aminomethyl)-1-(2-phenylethyl)piperidin-2-one
CID 83645468
1-[2-(3,4-dimethylphenyl)ethyl]-1,4-diazepane
CID 82289921
1-[4-(3,4-dimethylphenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 49063573

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile?
The IUPAC name of 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile (CID 116837870) is 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile.
What is the SMILES notation for 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile?
The canonical SMILES for 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile is Cc1ccc(CCN2CCC(C#N)CC2=O)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile?
The InChIKey is FOBHWEDQFQREMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-3-4-14(9-13(12)2)5-7-18-8-6-15(11-17)10-16(18)19/h3-4,9,15H,5-8,10H2,1-2H3.
What are the key properties of 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile?
1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylphenyl)ethyl]-2-oxopiperidine-4-carbonitrile is sourced from PubChem (CID 116837870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).