2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile

C16H20N2O — CID 82120552

IUPAC2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESCc1cccc(CC(C#N)C(=O)N2CCCCC2)c1
InChIInChI=1S/C16H20N2O/c1-13-6-5-7-14(10-13)11-15(12-17)16(19)18-8-3-2-4-9-18/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyRGJAERAIQHHBGA-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.69
Rot. Bonds3

About 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile

2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile (PubChem CID 82120552) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
PubChem CID82120552
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
SMILESCc1cccc(CC(C#N)C(=O)N2CCCCC2)c1
InChIInChI=1S/C16H20N2O/c1-13-6-5-7-14(10-13)11-15(12-17)16(19)18-8-3-2-4-9-18/h5-7,10,15H,2-4,8-9,11H2,1H3
InChIKeyRGJAERAIQHHBGA-UHFFFAOYSA-N
XLogP2.69
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methylphenyl)methyl]-3-oxo-3-pyrrolidin-1-ylpropanenitrile
CID 82117724
1-(4-acetylpiperazin-1-yl)-3-(3-methylphenyl)-2-[(3-methylphenyl)methyl]propan-1-one
CID 110408745
1-(azepan-1-yl)-2-[2-(3-methylphenyl)ethylamino]propan-1-one
CID 62313384
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
2-cyano-3-(3-methylphenyl)-N-phenylpropanamide
CID 82122389
4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 82136788
N-[(2S)-3-methyl-1-oxo-1-piperidin-1-ylbutan-2-yl]-1-(3-methylphenyl)methanesulfonamide
CID 110349139
2-[2-(3-methylphenyl)acetyl]propanedinitrile
CID 123474618
2-benzyl-3-(3-methoxy-3-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 107392547
2-(aminomethyl)-3-(3-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 62081897
2-benzyl-3-(2-ethylazepan-1-yl)-3-oxopropanenitrile
CID 104689801
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
The IUPAC name of 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile (CID 82120552) is 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile is Cc1cccc(CC(C#N)C(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
The InChIKey is RGJAERAIQHHBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-13-6-5-7-14(10-13)11-15(12-17)16(19)18-8-3-2-4-9-18/h5-7,10,15H,2-4,8-9,11H2,1H3.
What are the key properties of 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile?
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile has a molecular weight of 256.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile is sourced from PubChem (CID 82120552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).