1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile

C19H22N2O — CID 59391336

IUPAC1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(CCc2ccccc2)c(C#N)c1=O
InChIInChI=1S/C19H22N2O/c1-15(2)10-12-21-13-11-17(18(14-20)19(21)22)9-8-16-6-4-3-5-7-16/h3-7,11,13,15H,8-10,12H2,1-2H3
InChIKeyLYIFODMNMQEHHB-UHFFFAOYSA-N
MW294.40 g/mol
LogP3.55
Rot. Bonds6

About 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile

1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 59391336) has the molecular formula C19H22N2O and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile
PubChem CID59391336
Molecular FormulaC19H22N2O
Molecular Weight294.40 g/mol
Exact Mass294.17
IUPAC Name1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(CCc2ccccc2)c(C#N)c1=O
InChIInChI=1S/C19H22N2O/c1-15(2)10-12-21-13-11-17(18(14-20)19(21)22)9-8-16-6-4-3-5-7-16/h3-7,11,13,15H,8-10,12H2,1-2H3
InChIKeyLYIFODMNMQEHHB-UHFFFAOYSA-N
XLogP3.55
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile?
The IUPAC name of 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile (CID 59391336) is 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile?
The canonical SMILES for 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile is CC(C)CCn1ccc(CCc2ccccc2)c(C#N)c1=O.
What is the InChIKey of 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile?
The InChIKey is LYIFODMNMQEHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O/c1-15(2)10-12-21-13-11-17(18(14-20)19(21)22)9-8-16-6-4-3-5-7-16/h3-7,11,13,15H,8-10,12H2,1-2H3.
What are the key properties of 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile?
1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 294.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylbutyl)-2-oxo-4-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 59391336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).