4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

C17H19N3O — CID 59391404

IUPAC4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(Nc2ccccc2)c(C#N)c1=O
InChIInChI=1S/C17H19N3O/c1-13(2)8-10-20-11-9-16(15(12-18)17(20)21)19-14-6-4-3-5-7-14/h3-7,9,11,13,19H,8,10H2,1-2H3
InChIKeyWBVDTYVHTYUDPK-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.51
Rot. Bonds5

About 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile

4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (PubChem CID 59391404) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
PubChem CID59391404
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile
SMILESCC(C)CCn1ccc(Nc2ccccc2)c(C#N)c1=O
InChIInChI=1S/C17H19N3O/c1-13(2)8-10-20-11-9-16(15(12-18)17(20)21)19-14-6-4-3-5-7-14/h3-7,9,11,13,19H,8,10H2,1-2H3
InChIKeyWBVDTYVHTYUDPK-UHFFFAOYSA-N
XLogP3.51
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The IUPAC name of 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile (CID 59391404) is 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is CC(C)CCn1ccc(Nc2ccccc2)c(C#N)c1=O.
What is the InChIKey of 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
The InChIKey is WBVDTYVHTYUDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-13(2)8-10-20-11-9-16(15(12-18)17(20)21)19-14-6-4-3-5-7-14/h3-7,9,11,13,19H,8,10H2,1-2H3.
What are the key properties of 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile?
4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile has a molecular weight of 281.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-1-(3-methylbutyl)-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 59391404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).