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

C17H22N2O — CID 58772331

IUPAC4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(C3CCOCC3)CC2)cc1
InChIInChI=1S/C17H22N2O/c18-13-14-1-3-15(4-2-14)16-5-9-19(10-6-16)17-7-11-20-12-8-17/h1-4,16-17H,5-12H2
InChIKeyVIHMKLQDYZIUNN-UHFFFAOYSA-N
MW270.38 g/mol
LogP2.92
Rot. Bonds2

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

4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile (PubChem CID 58772331) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile
PubChem CID58772331
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(C3CCOCC3)CC2)cc1
InChIInChI=1S/C17H22N2O/c18-13-14-1-3-15(4-2-14)16-5-9-19(10-6-16)17-7-11-20-12-8-17/h1-4,16-17H,5-12H2
InChIKeyVIHMKLQDYZIUNN-UHFFFAOYSA-N
XLogP2.92
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11214540, Example 3
CID 142475195
US11214540, Example 64
CID 142475128
(3S,4R)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine
CID 97422405
(3S,4S)-3-benzyl-4-methoxy-1-(oxan-4-yl)piperidine
CID 97422724
2-Methyl-3-[4-[2-(oxan-4-ylamino)ethyl]cyclohexyl]benzonitrile
CID 155757719
({1-[2-(2-fluorophenyl)ethyl]-3-piperidinyl}methyl)methyl(tetrahydro-2H-pyran-4-yl)amine
CID 45237138
4-[2-Methyl-5-(trifluoromethyl)phenyl]-1-(oxan-4-yl)piperidine
CID 58771948
4-(2-Fluorophenyl)-1-(oxan-4-yl)piperidine
CID 58772142
(4R)-4-(2,4-difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile
CID 68102926
1-Cyclobutyl-4-[[4-(4-fluorooxan-4-yl)phenyl]methylidene]piperidine
CID 71271121
4-(2,4-Difluorophenyl)-1-(oxan-4-yl)pyrrolidine-3-carbonitrile
CID 77410100
Ethane;4-[2-methyl-5-(trifluoromethyl)phenyl]-1-(oxan-4-yl)piperidine
CID 143235269

Frequently Asked Questions

What is the IUPAC name of 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile (CID 58772331) is 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile is N#Cc1ccc(C2CCN(C3CCOCC3)CC2)cc1.
What is the InChIKey of 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile?
The InChIKey is VIHMKLQDYZIUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O/c18-13-14-1-3-15(4-2-14)16-5-9-19(10-6-16)17-7-11-20-12-8-17/h1-4,16-17H,5-12H2.
What are the key properties of 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile?
4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(oxan-4-yl)piperidin-4-yl]benzonitrile is sourced from PubChem (CID 58772331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).