(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol

C21H26Cl2N2O2 — CID 30738286

IUPAC(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol
SMILESC[C@@H]1CN(C[C@@H](O)c2ccc(Cl)cc2)CCN1C[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26Cl2N2O2/c1-15-12-24(13-20(26)16-2-6-18(22)7-3-16)10-11-25(15)14-21(27)17-4-8-19(23)9-5-17/h2-9,15,20-21,26-27H,10-14H2,1H3/t15-,20-,21-/m1/s1
InChIKeySOSJSQXPSSZICL-IPHXSNPTSA-N
MW409.36 g/mol
LogP3.77
Rot. Bonds6

About (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol

(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol (PubChem CID 30738286) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol
PubChem CID30738286
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol
SMILESC[C@@H]1CN(C[C@@H](O)c2ccc(Cl)cc2)CCN1C[C@@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C21H26Cl2N2O2/c1-15-12-24(13-20(26)16-2-6-18(22)7-3-16)10-11-25(15)14-21(27)17-4-8-19(23)9-5-17/h2-9,15,20-21,26-27H,10-14H2,1H3/t15-,20-,21-/m1/s1
InChIKeySOSJSQXPSSZICL-IPHXSNPTSA-N
XLogP3.77
TPSA46.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-[(3S)-4-(2-ethoxyethyl)-3-methylpiperazin-1-yl]-1-(4-propan-2-ylphenyl)ethanol
CID 95978212
(1S)-1-(4-chlorophenyl)-2-(4-propylpiperazin-1-yl)ethanol
CID 95299218
1-(4-chlorophenyl)-3-(3,4,5-trimethylpiperazin-1-yl)propan-1-ol
CID 114539808
(2S)-1-[(2R)-4-[(2S)-2-(2-chlorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 124780336
(1R)-2-[(2R)-2-methyl-4-(2-methylsulfonylethyl)piperazin-1-yl]-1-phenylethanol
CID 95322467
(1S)-1-(2,5-dichlorophenyl)-2-[(3S)-4-(2-methoxyethyl)-3-methylpiperazin-1-yl]ethanol
CID 100839211
(2S)-1-[(2R)-4-[(2R)-2-(2-fluorophenyl)-2-hydroxyethyl]-2-methylpiperazin-1-yl]propan-2-ol
CID 124778972
2-(3,4-dimethylpiperazin-1-yl)-1-(4-propylphenyl)ethanol
CID 63635565
1-[2-(4-chlorophenyl)-2-hydroxyethyl]piperidine-3-carboxylic acid
CID 82215837
[4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]piperazin-1-yl]-cyclopentylmethanone
CID 36882205
3-[(3R)-4-[(2S)-2-hydroxy-2-phenylethyl]-3-methylpiperazin-1-yl]propane-1-sulfonamide
CID 100843328
(1S)-2-[(2R)-2-methyl-4-[(5-methylpyrazin-2-yl)methyl]piperazin-1-yl]-1-phenylethanol
CID 124840043

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol?
The IUPAC name of (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol (CID 30738286) is (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol is C[C@@H]1CN(C[C@@H](O)c2ccc(Cl)cc2)CCN1C[C@@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol?
The InChIKey is SOSJSQXPSSZICL-IPHXSNPTSA-N. The full InChI is InChI=1S/C21H26Cl2N2O2/c1-15-12-24(13-20(26)16-2-6-18(22)7-3-16)10-11-25(15)14-21(27)17-4-8-19(23)9-5-17/h2-9,15,20-21,26-27H,10-14H2,1H3/t15-,20-,21-/m1/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol?
(1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol has a molecular weight of 409.36 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-2-[(3R)-4-[(2S)-2-(4-chlorophenyl)-2-hydroxyethyl]-3-methylpiperazin-1-yl]ethanol is sourced from PubChem (CID 30738286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).