4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile

C16H18N4O — CID 62970762

IUPAC4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile
SMILESCN(CCCn1cc(N)ccc1=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H18N4O/c1-19(15-6-3-13(11-17)4-7-15)9-2-10-20-12-14(18)5-8-16(20)21/h3-8,12H,2,9-10,18H2,1H3
InChIKeyOKNXLLYFDXYXNL-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.83
Rot. Bonds5

About 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile

4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile (PubChem CID 62970762) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile.

Molecular Properties

Compound Name4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile
PubChem CID62970762
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile
SMILESCN(CCCn1cc(N)ccc1=O)c1ccc(C#N)cc1
InChIInChI=1S/C16H18N4O/c1-19(15-6-3-13(11-17)4-7-15)9-2-10-20-12-14(18)5-8-16(20)21/h3-8,12H,2,9-10,18H2,1H3
InChIKeyOKNXLLYFDXYXNL-UHFFFAOYSA-N
XLogP1.83
TPSA75.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile?
The IUPAC name of 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile (CID 62970762) is 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile.
What is the SMILES notation for 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile?
The canonical SMILES for 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile is CN(CCCn1cc(N)ccc1=O)c1ccc(C#N)cc1.
What is the InChIKey of 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile?
The InChIKey is OKNXLLYFDXYXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c1-19(15-6-3-13(11-17)4-7-15)9-2-10-20-12-14(18)5-8-16(20)21/h3-8,12H,2,9-10,18H2,1H3.
What are the key properties of 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile?
4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile has a molecular weight of 282.35 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-amino-2-oxo-1-pyridinyl)propyl-methylamino]benzonitrile is sourced from PubChem (CID 62970762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).