2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile

C28H31N3O — CID 19012386

IUPAC2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESCCCCc1ccc(N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H31N3O/c1-2-3-10-25-16-17-27(30-18-7-4-8-19-30)28(32)31(25)21-22-12-14-23(15-13-22)26-11-6-5-9-24(26)20-29/h5-6,9,11-17H,2-4,7-8,10,18-19,21H2,1H3
InChIKeyUSIXXWXFLBQMCO-UHFFFAOYSA-N
MW425.58 g/mol
LogP5.77
Rot. Bonds7

About 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile

2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile (PubChem CID 19012386) has the molecular formula C28H31N3O and a molecular weight of 425.58 g/mol. Its IUPAC name is 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile
PubChem CID19012386
Molecular FormulaC28H31N3O
Molecular Weight425.58 g/mol
Exact Mass425.25
IUPAC Name2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile
SMILESCCCCc1ccc(N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C28H31N3O/c1-2-3-10-25-16-17-27(30-18-7-4-8-19-30)28(32)31(25)21-22-12-14-23(15-13-22)26-11-6-5-9-24(26)20-29/h5-6,9,11-17H,2-4,7-8,10,18-19,21H2,1H3
InChIKeyUSIXXWXFLBQMCO-UHFFFAOYSA-N
XLogP5.77
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.58
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile with MolForge

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Related Compounds

4,6-Dimethyl-1-(2-methylbenzyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
CID 5000326
Benzonitrile, 2-(((5-ethyl-1,2-dihydro-6-methyl-2-oxo-3-pyridinyl)amino)methyl)-
CID 454352
2-(3-Cyano-2-oxo-6-p-tolyl-2H-pyridin-1-yl)-N,N-dimethyl-acetamide
CID 6488607
US11028066, Example 76
CID 118614555
5-Ethyl-1,6-dimethyl-3-(2-naphthylmethylamino)pyridin-2-one
CID 454439
6-ethyl-1-[(4-methylphenyl)methyl]-4-[(2E)-3-phenylprop-2-enoyl]piperazin-2-one
CID 16061867
1-Acetyl-4-benzyl-3-(phenylmethylene)tetrahydro-2,5-pyrazinedione
CID 5524197
US11028066, Example 80
CID 118614042
US11028066, Example 75
CID 118614505
N-(1-cyanocyclohexyl)-N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)acetamide
CID 9248243
1-[(2-Methylphenyl)methyl]-4-[(4-methylphenyl)methyl]-1,2,3,4-tetrahydropyrazine-2,3-dione
CID 16017939
N-tert-butyl-2-[4-[[4-(2-cyanophenyl)phenyl]methyl]piperazin-1-yl]acetamide
CID 30723964

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile (CID 19012386) is 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile is CCCCc1ccc(N2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile?
The InChIKey is USIXXWXFLBQMCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O/c1-2-3-10-25-16-17-27(30-18-7-4-8-19-30)28(32)31(25)21-22-12-14-23(15-13-22)26-11-6-5-9-24(26)20-29/h5-6,9,11-17H,2-4,7-8,10,18-19,21H2,1H3.
What are the key properties of 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile?
2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile has a molecular weight of 425.58 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-butyl-2-oxo-3-piperidin-1-yl-1-pyridinyl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 19012386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).