1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile

C16H20N2O — CID 117025447

IUPAC1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile
SMILESCC(=O)c1cccc(N2CCC(C)(C)C(C#N)C2)c1
InChIInChI=1S/C16H20N2O/c1-12(19)13-5-4-6-15(9-13)18-8-7-16(2,3)14(10-17)11-18/h4-6,9,14H,7-8,11H2,1-3H3
InChIKeyWTHRVYONAVXXTJ-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.27
Rot. Bonds2

About 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile

1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile (PubChem CID 117025447) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile.

Molecular Properties

Compound Name1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile
PubChem CID117025447
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC Name1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile
SMILESCC(=O)c1cccc(N2CCC(C)(C)C(C#N)C2)c1
InChIInChI=1S/C16H20N2O/c1-12(19)13-5-4-6-15(9-13)18-8-7-16(2,3)14(10-17)11-18/h4-6,9,14H,7-8,11H2,1-3H3
InChIKeyWTHRVYONAVXXTJ-UHFFFAOYSA-N
XLogP3.27
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-acetylphenyl)piperidine-3-carbonitrile
CID 117008107
1-(2,6-dimethylphenyl)-4,4-dimethylpiperidine-3-carbonitrile
CID 117025421
1-[3-(3-fluoropyrrolidin-1-yl)phenyl]ethanone
CID 115025139
4,4-dimethyl-1-(2-methylphenyl)piperidine-3-carbonitrile
CID 117025414
1-[3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84785308
1-[3-(3-propan-2-ylazetidin-1-yl)phenyl]ethanone
CID 79671280
1-[3-(3,4,5-trimethylpiperazin-1-yl)phenyl]ethanone
CID 76702888
methyl 1-(3-acetylphenyl)pyrrolidine-3-carboxylate
CID 117028370
methyl 3-(3-cyano-2,2-dimethylpyrrolidin-1-yl)benzoate
CID 117017237
1-[3-(6-methyl-3,6-diazabicyclo[3.1.1]heptan-3-yl)phenyl]ethanone
CID 84793807
1-(3-fluorophenyl)-4,4-dimethylpiperidine-3-carboxylic acid
CID 117025508
1-[3-(3-cyclopropyl-4-hydroxypyrrolidin-1-yl)phenyl]ethanone
CID 144853416

Frequently Asked Questions

What is the IUPAC name of 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile?
The IUPAC name of 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile (CID 117025447) is 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile.
What is the SMILES notation for 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile?
The canonical SMILES for 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile is CC(=O)c1cccc(N2CCC(C)(C)C(C#N)C2)c1.
What is the InChIKey of 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile?
The InChIKey is WTHRVYONAVXXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-12(19)13-5-4-6-15(9-13)18-8-7-16(2,3)14(10-17)11-18/h4-6,9,14H,7-8,11H2,1-3H3.
What are the key properties of 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile?
1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile has a molecular weight of 256.35 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-acetylphenyl)-4,4-dimethylpiperidine-3-carbonitrile is sourced from PubChem (CID 117025447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).