4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol

C22H30ClNO3 — CID 163841353

IUPAC4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol
SMILESOC1=CCC(COC[C@@H](O)CN2CCC(Cc3ccc(Cl)cc3)CC2)C=C1
InChIInChI=1S/C22H30ClNO3/c23-20-5-1-17(2-6-20)13-18-9-11-24(12-10-18)14-22(26)16-27-15-19-3-7-21(25)8-4-19/h1-3,5-8,18-19,22,25-26H,4,9-16H2/t19?,22-/m0/s1
InChIKeyOMGSUAHXRQKRMN-BPARTEKVSA-N
MW391.94 g/mol
LogP3.99
Rot. Bonds8

About 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol

4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol (PubChem CID 163841353) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol
PubChem CID163841353
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC Name4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol
SMILESOC1=CCC(COC[C@@H](O)CN2CCC(Cc3ccc(Cl)cc3)CC2)C=C1
InChIInChI=1S/C22H30ClNO3/c23-20-5-1-17(2-6-20)13-18-9-11-24(12-10-18)14-22(26)16-27-15-19-3-7-21(25)8-4-19/h1-3,5-8,18-19,22,25-26H,4,9-16H2/t19?,22-/m0/s1
InChIKeyOMGSUAHXRQKRMN-BPARTEKVSA-N
XLogP3.99
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol 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

(2R)-1-(4-benzylpiperidin-1-yl)-3-phenylmethoxypropan-2-ol
CID 780314
1-[(2S)-3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidine-4-carboxamide
CID 39981125
(2R)-1-(4-benzylpiperidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 40786891
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(4-benzylpiperidin-1-yl)propan-2-ol
CID 1351857
(3R,4S)-4-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]oxolan-3-ol
CID 23587608
1-[1-(4-chlorophenyl)ethoxy]-3-[4-(hydroxymethyl)piperidin-1-yl]propan-2-ol
CID 110891581
[1-(4-chlorophenyl)-2-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl] undecanoate
CID 15391630
1-[2-(4-chlorophenoxy)ethoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 4670670
(2R)-1-[(4-chlorophenyl)methoxy]-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 1364925
1-[(4-chlorophenyl)methoxy]-3-(3-methylpiperidin-1-yl)propan-2-ol
CID 2770344
1-(4-benzylpiperazin-1-yl)-3-[(4-chlorophenyl)methoxy]propan-2-ol dichloride
CID 21237584
5-[1-[3-[(4-chlorophenyl)methoxy]-2-hydroxypropyl]piperidin-4-yl]-1H-pyrazole-3-carboxylic acid
CID 166295363

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol (CID 163841353) is 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol is OC1=CCC(COC[C@@H](O)CN2CCC(Cc3ccc(Cl)cc3)CC2)C=C1.
What is the InChIKey of 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is OMGSUAHXRQKRMN-BPARTEKVSA-N. The full InChI is InChI=1S/C22H30ClNO3/c23-20-5-1-17(2-6-20)13-18-9-11-24(12-10-18)14-22(26)16-27-15-19-3-7-21(25)8-4-19/h1-3,5-8,18-19,22,25-26H,4,9-16H2/t19?,22-/m0/s1.
What are the key properties of 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol?
4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 391.94 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-3-[4-[(4-chlorophenyl)methyl]piperidin-1-yl]-2-hydroxypropoxy]methyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 163841353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).