4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile

C16H20N2O — CID 55209268

IUPAC4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1CC(C)CN(C(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O/c1-12-7-13(2)11-18(10-12)16(19)8-14-3-5-15(9-17)6-4-14/h3-6,12-13H,7-8,10-11H2,1-2H3
InChIKeySYHYZFBTRAYQRR-UHFFFAOYSA-N
MW256.35 g/mol
LogP2.61
Rot. Bonds2

About 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile (PubChem CID 55209268) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
PubChem CID55209268
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
SMILESCC1CC(C)CN(C(=O)Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C16H20N2O/c1-12-7-13(2)11-18(10-12)16(19)8-14-3-5-15(9-17)6-4-14/h3-6,12-13H,7-8,10-11H2,1-2H3
InChIKeySYHYZFBTRAYQRR-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-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115871753
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
4-[2-oxo-2-(2,3,5-trimethylpiperidin-1-yl)ethyl]benzonitrile
CID 114593200
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
2-[4-(aminomethyl)phenyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 63589232
4-[(E)-3-(3,5-dimethylpiperidin-1-yl)-3-oxoprop-1-enyl]benzonitrile
CID 47101248
methyl 4-[2-(4-cyanophenyl)acetyl]morpholine-2-carboxylate
CID 78926753
1-(3-amino-5-methylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 79993868
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899
4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
CID 115772163
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-[(4-cyanophenyl)methylsulfanyl]benzoate
CID 7624379
4-[2-[6-(hydroxymethyl)-2,2-dimethylmorpholin-4-yl]-2-oxoethyl]benzonitrile
CID 114776845

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile (CID 55209268) is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile is CC1CC(C)CN(C(=O)Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
The InChIKey is SYHYZFBTRAYQRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12-7-13(2)11-18(10-12)16(19)8-14-3-5-15(9-17)6-4-14/h3-6,12-13H,7-8,10-11H2,1-2H3.
What are the key properties of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile?
4-[2-(3,5-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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile is sourced from PubChem (CID 55209268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).