4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile

C19H24N2O2 — CID 166288201

IUPAC4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCCCC2C2CCOCC2)cc1
InChIInChI=1S/C19H24N2O2/c20-14-16-6-4-15(5-7-16)13-19(22)21-10-2-1-3-18(21)17-8-11-23-12-9-17/h4-7,17-18H,1-3,8-13H2
InChIKeyCRSBUYGYEKDLED-UHFFFAOYSA-N
MW312.41 g/mol
LogP2.91
Rot. Bonds3

About 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile

4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile (PubChem CID 166288201) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile
PubChem CID166288201
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CCCCC2C2CCOCC2)cc1
InChIInChI=1S/C19H24N2O2/c20-14-16-6-4-15(5-7-16)13-19(22)21-10-2-1-3-18(21)17-8-11-23-12-9-17/h4-7,17-18H,1-3,8-13H2
InChIKeyCRSBUYGYEKDLED-UHFFFAOYSA-N
XLogP2.91
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 98517425
4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]benzonitrile
CID 55214873
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-nitrophenyl)ethanone
CID 73071668
2-(4-chlorophenyl)-1-(2-cyclopropylpyrrolidin-1-yl)ethanone
CID 110871785
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 4-cyanobenzoate
CID 9201893
1-(2-cyclobutylpyrrolidin-1-yl)-2-(4-fluorophenyl)ethanone
CID 110871905
4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-4-cyano-N-methylbenzenesulfonamide
CID 99697067
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-(4-aminophenyl)ethanone;hydrochloride
CID 119733972
2-[(4-cyanophenyl)methoxy]piperidine-1-carboxylic acid
CID 68790675
4-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-oxoethoxy]benzonitrile
CID 61344253

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile?
The IUPAC name of 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile (CID 166288201) is 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile?
The canonical SMILES for 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CCCCC2C2CCOCC2)cc1.
What is the InChIKey of 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile?
The InChIKey is CRSBUYGYEKDLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c20-14-16-6-4-15(5-7-16)13-19(22)21-10-2-1-3-18(21)17-8-11-23-12-9-17/h4-7,17-18H,1-3,8-13H2.
What are the key properties of 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile?
4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile has a molecular weight of 312.41 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(oxan-4-yl)piperidin-1-yl]-2-oxoethyl]benzonitrile is sourced from PubChem (CID 166288201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).