4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile

C21H24N2O2 — CID 3438085

IUPAC4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(O)CN3CCCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O2/c22-14-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-16-20(24)15-23-12-2-1-3-13-23/h4-11,20,24H,1-3,12-13,15-16H2
InChIKeyNEIURDCIMIBDQF-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.45
Rot. Bonds6

About 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile

4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile (PubChem CID 3438085) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile
PubChem CID3438085
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC Name4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(OCC(O)CN3CCCCC3)cc2)cc1
InChIInChI=1S/C21H24N2O2/c22-14-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-16-20(24)15-23-12-2-1-3-13-23/h4-11,20,24H,1-3,12-13,15-16H2
InChIKeyNEIURDCIMIBDQF-UHFFFAOYSA-N
XLogP3.45
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile?
The IUPAC name of 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile (CID 3438085) is 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile.
What is the SMILES notation for 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile?
The canonical SMILES for 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile is N#Cc1ccc(-c2ccc(OCC(O)CN3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile?
The InChIKey is NEIURDCIMIBDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c22-14-17-4-6-18(7-5-17)19-8-10-21(11-9-19)25-16-20(24)15-23-12-2-1-3-13-23/h4-11,20,24H,1-3,12-13,15-16H2.
What are the key properties of 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile?
4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile has a molecular weight of 336.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]benzonitrile is sourced from PubChem (CID 3438085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).