4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile

C22H24N2O3 — CID 55504363

IUPAC4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCC(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O3/c23-14-17-6-8-21(9-7-17)27-16-20(25)15-24-12-10-19(11-13-24)22(26)18-4-2-1-3-5-18/h1-9,19-20,25H,10-13,15-16H2
InChIKeyNWNBYNNUKDTONX-UHFFFAOYSA-N
MW364.45 g/mol
LogP2.89
Rot. Bonds7

About 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile

4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile (PubChem CID 55504363) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
PubChem CID55504363
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
SMILESN#Cc1ccc(OCC(O)CN2CCC(C(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C22H24N2O3/c23-14-17-6-8-21(9-7-17)27-16-20(25)15-24-12-10-19(11-13-24)22(26)18-4-2-1-3-5-18/h1-9,19-20,25H,10-13,15-16H2
InChIKeyNWNBYNNUKDTONX-UHFFFAOYSA-N
XLogP2.89
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-hydroxy-3-[4-(4-methylbenzoyl)piperidin-1-yl]propoxy]benzonitrile
CID 55865672
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-(4-methylphenyl)methanone
CID 87022270
4-[(2R)-2-hydroxy-3-[(3S)-3-phenylpyrrolidin-1-yl]propoxy]benzonitrile
CID 100851303
4-[(2S)-2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]benzonitrile
CID 31061142
4-[3-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-2-hydroxypropoxy]benzonitrile
CID 55831917
4-[(2R)-2-hydroxy-3-[4-(piperidine-1-carbonyl)piperazin-1-yl]propoxy]benzonitrile
CID 31034383
4-[(2S)-2-hydroxy-3-[4-(2-phenoxyethyl)piperazin-1-yl]propoxy]benzonitrile
CID 7874330
4-[3-(4-ethoxypiperidin-1-yl)-2-hydroxypropoxy]benzonitrile
CID 110901888
1-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperidine-4-carboxamide
CID 2520625
[1-[(2R)-2-hydroxybutyl]piperidin-4-yl]-phenylmethanone
CID 111487256
4-(2-hydroxy-3-morpholin-4-ylpropoxy)benzonitrile
CID 3746908
[1-(2-hydroxy-3-phenoxypropyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 110882103

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The IUPAC name of 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile (CID 55504363) is 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The canonical SMILES for 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile is N#Cc1ccc(OCC(O)CN2CCC(C(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
The InChIKey is NWNBYNNUKDTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c23-14-17-6-8-21(9-7-17)27-16-20(25)15-24-12-10-19(11-13-24)22(26)18-4-2-1-3-5-18/h1-9,19-20,25H,10-13,15-16H2.
What are the key properties of 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile?
4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile has a molecular weight of 364.45 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-benzoylpiperidin-1-yl)-2-hydroxypropoxy]benzonitrile is sourced from PubChem (CID 55504363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).