(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol

C24H32Cl2N2O3 — CID 34886928

IUPAC(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
SMILESCc1cc(C[C@H](O)CN2CCN(C[C@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl
InChIInChI=1S/C24H32Cl2N2O3/c1-17-11-19(3-5-23(17)25)13-20(29)14-27-7-9-28(10-8-27)15-21(30)16-31-22-4-6-24(26)18(2)12-22/h3-6,11-12,20-21,29-30H,7-10,13-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyZMUXPASZAVFSHP-SFTDATJTSA-N
MW467.44 g/mol
LogP3.57
Rot. Bonds9

About (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol

(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol (PubChem CID 34886928) has the molecular formula C24H32Cl2N2O3 and a molecular weight of 467.44 g/mol. Its IUPAC name is (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
PubChem CID34886928
Molecular FormulaC24H32Cl2N2O3
Molecular Weight467.44 g/mol
Exact Mass466.18
IUPAC Name(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol
SMILESCc1cc(C[C@H](O)CN2CCN(C[C@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl
InChIInChI=1S/C24H32Cl2N2O3/c1-17-11-19(3-5-23(17)25)13-20(29)14-27-7-9-28(10-8-27)15-21(30)16-31-22-4-6-24(26)18(2)12-22/h3-6,11-12,20-21,29-30H,7-10,13-16H2,1-2H3/t20-,21-/m0/s1
InChIKeyZMUXPASZAVFSHP-SFTDATJTSA-N
XLogP3.57
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-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-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 737301
1-(4-chloro-3-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2770406
1-(4-chloro-3-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;hydrochloride
CID 2770407
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(3,4-dimethylphenoxy)propan-2-ol
CID 30630017
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
(2S)-1-(4-chloro-3-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7025257
1-(4-chloro-3-methylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770617
1-(4-chloro-3-methylphenoxy)-3-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol;hydrochloride
CID 2944905
1-(3,4-dimethylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 2881965
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
CID 21237900
1-(3,4-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882798

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol?
The IUPAC name of (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol (CID 34886928) is (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol.
What is the SMILES notation for (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol?
The canonical SMILES for (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol is Cc1cc(C[C@H](O)CN2CCN(C[C@H](O)COc3ccc(Cl)c(C)c3)CC2)ccc1Cl.
What is the InChIKey of (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol?
The InChIKey is ZMUXPASZAVFSHP-SFTDATJTSA-N. The full InChI is InChI=1S/C24H32Cl2N2O3/c1-17-11-19(3-5-23(17)25)13-20(29)14-27-7-9-28(10-8-27)15-21(30)16-31-22-4-6-24(26)18(2)12-22/h3-6,11-12,20-21,29-30H,7-10,13-16H2,1-2H3/t20-,21-/m0/s1.
What are the key properties of (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol?
(2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol has a molecular weight of 467.44 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(2S)-3-(4-chloro-3-methylphenoxy)-2-hydroxypropyl]piperazin-1-yl]-3-(4-chloro-3-methylphenyl)propan-2-ol is sourced from PubChem (CID 34886928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).