2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile

C16H17N3O — CID 107935934

IUPAC2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile
SMILESCCCn1cc(NCc2ccccc2C#N)ccc1=O
InChIInChI=1S/C16H17N3O/c1-2-9-19-12-15(7-8-16(19)20)18-11-14-6-4-3-5-13(14)10-17/h3-8,12,18H,2,9,11H2,1H3
InChIKeyBWKXTIHYPKHNFL-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.74
Rot. Bonds5

About 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile

2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile (PubChem CID 107935934) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile
PubChem CID107935934
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile
SMILESCCCn1cc(NCc2ccccc2C#N)ccc1=O
InChIInChI=1S/C16H17N3O/c1-2-9-19-12-15(7-8-16(19)20)18-11-14-6-4-3-5-13(14)10-17/h3-8,12,18H,2,9,11H2,1H3
InChIKeyBWKXTIHYPKHNFL-UHFFFAOYSA-N
XLogP2.74
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile?
The IUPAC name of 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile (CID 107935934) is 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile.
What is the SMILES notation for 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile?
The canonical SMILES for 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile is CCCn1cc(NCc2ccccc2C#N)ccc1=O.
What is the InChIKey of 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile?
The InChIKey is BWKXTIHYPKHNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-2-9-19-12-15(7-8-16(19)20)18-11-14-6-4-3-5-13(14)10-17/h3-8,12,18H,2,9,11H2,1H3.
What are the key properties of 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile?
2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile has a molecular weight of 267.33 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-oxo-1-propyl-3-pyridinyl)amino]methyl]benzonitrile is sourced from PubChem (CID 107935934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).