4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile

C16H20N2O — CID 115871753

IUPAC4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1CCN(C(=O)Cc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C16H20N2O/c1-12-7-8-18(11-13(12)2)16(19)9-14-3-5-15(10-17)6-4-14/h3-6,12-13H,7-9,11H2,1-2H3
InChIKeyZVRZZSWLHZWNNR-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.61
Rot. Bonds2

About 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile

4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile (PubChem CID 115871753) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
PubChem CID115871753
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1CCN(C(=O)Cc2ccc(C#N)cc2)CC1C
InChIInChI=1S/C16H20N2O/c1-12-7-8-18(11-13(12)2)16(19)9-14-3-5-15(10-17)6-4-14/h3-6,12-13H,7-9,11H2,1-2H3
InChIKeyZVRZZSWLHZWNNR-UHFFFAOYSA-N
XLogP2.61
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile
CID 114593200
methyl 4-[2-(4-cyanophenyl)acetyl]morpholine-2-carboxylate
CID 78926753
1-(4-amino-3-methylpiperidin-1-yl)-2-(4-hydroxyphenyl)ethanone
CID 79868676
1-(4-amino-3-methylpiperidin-1-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 119260936
2-[4-(aminomethyl)phenyl]-1-(3-methylpyrrolidin-1-yl)ethanone
CID 63590667
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
2-(4-aminophenyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102954923
2-(4-hydroxyphenyl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone
CID 79029330
4-[[methyl-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]amino]methyl]benzonitrile
CID 94104022

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile (CID 115871753) is 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile is CC1CCN(C(=O)Cc2ccc(C#N)cc2)CC1C.
What is the InChIKey of 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The InChIKey is ZVRZZSWLHZWNNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-7-8-18(11-13(12)2)16(19)9-14-3-5-15(10-17)6-4-14/h3-6,12-13H,7-9,11H2,1-2H3.
What are the key properties of 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile has a molecular weight of 256.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 115871753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).