2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile

C18H20N2O2 — CID 82146383

IUPAC2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile
SMILESCC(C#N)Cn1cccc(OCCCc2ccccc2)c1=O
InChIInChI=1S/C18H20N2O2/c1-15(13-19)14-20-11-5-10-17(18(20)21)22-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,15H,6,9,12,14H2,1H3
InChIKeyJMBBRUGQMWZMQY-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.02
Rot. Bonds7

About 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile

2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile (PubChem CID 82146383) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile.

Molecular Properties

Compound Name2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile
PubChem CID82146383
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile
SMILESCC(C#N)Cn1cccc(OCCCc2ccccc2)c1=O
InChIInChI=1S/C18H20N2O2/c1-15(13-19)14-20-11-5-10-17(18(20)21)22-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,15H,6,9,12,14H2,1H3
InChIKeyJMBBRUGQMWZMQY-UHFFFAOYSA-N
XLogP3.02
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-(2-oxo-3-propoxy-1-pyridinyl)propanenitrile
CID 82146374
3-[3-[(3-chlorophenyl)methoxy]-2-oxo-1-pyridinyl]-2-methylpropanenitrile
CID 82146371
1-(2-aminobutyl)-3-(2-phenylethoxy)pyridin-2-one
CID 82144044
5-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]pentanoic acid
CID 82151546
1-(3-aminopropyl)-3-(3-phenylpropoxy)pyridin-2-one
CID 82056281
5-[2-oxo-3-(2-phenylethoxy)-1-pyridinyl]pentanoic acid
CID 94758205
3-[(2-oxo-3-pentoxy-1-pyridinyl)methyl]benzonitrile
CID 82150610
4-[[3-[2-(dimethylamino)ethoxy]-2-oxo-1-pyridinyl]methyl]benzonitrile
CID 82150670
2-methyl-3-[3-(3-methylbutoxy)-2-oxo-1-pyridinyl]propanethioamide
CID 82151747
1-(3-chloropropyl)-3-phenylmethoxypyridin-2-one
CID 59537177
2-[[1-(3-cyanopropyl)-2-oxo-3-pyridinyl]oxy]-N,N-diethylacetamide
CID 82151934
1-(3-aminopropyl)-3-phenylmethoxypyridin-2-one
CID 52921436

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile?
The IUPAC name of 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile (CID 82146383) is 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile.
What is the SMILES notation for 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile?
The canonical SMILES for 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile is CC(C#N)Cn1cccc(OCCCc2ccccc2)c1=O.
What is the InChIKey of 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile?
The InChIKey is JMBBRUGQMWZMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-15(13-19)14-20-11-5-10-17(18(20)21)22-12-6-9-16-7-3-2-4-8-16/h2-5,7-8,10-11,15H,6,9,12,14H2,1H3.
What are the key properties of 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile?
2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile has a molecular weight of 296.37 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-oxo-3-(3-phenylpropoxy)-1-pyridinyl]propanenitrile is sourced from PubChem (CID 82146383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).