3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile

C13H19N3O — CID 79004000

IUPAC3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CCn1ccccc1=O
InChIInChI=1S/C13H19N3O/c1-12(2)15(9-5-7-14)10-11-16-8-4-3-6-13(16)17/h3-4,6,8,12H,5,9-11H2,1-2H3
InChIKeyQUVRDAOQLXHEAZ-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.47
Rot. Bonds6

About 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile

3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile (PubChem CID 79004000) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile
PubChem CID79004000
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile
SMILESCC(C)N(CCC#N)CCn1ccccc1=O
InChIInChI=1S/C13H19N3O/c1-12(2)15(9-5-7-14)10-11-16-8-4-3-6-13(16)17/h3-4,6,8,12H,5,9-11H2,1-2H3
InChIKeyQUVRDAOQLXHEAZ-UHFFFAOYSA-N
XLogP1.47
TPSA49.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile?
The IUPAC name of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile (CID 79004000) is 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile.
What is the SMILES notation for 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile?
The canonical SMILES for 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile is CC(C)N(CCC#N)CCn1ccccc1=O.
What is the InChIKey of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile?
The InChIKey is QUVRDAOQLXHEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-12(2)15(9-5-7-14)10-11-16-8-4-3-6-13(16)17/h3-4,6,8,12H,5,9-11H2,1-2H3.
What are the key properties of 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile?
3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile has a molecular weight of 233.31 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-oxo-1-pyridinyl)ethyl-propan-2-ylamino]propanenitrile is sourced from PubChem (CID 79004000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).