(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol

C21H27ClN2O2 — CID 58328832

IUPAC(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C[C@H]2C)cc1
InChIInChI=1S/C21H27ClN2O2/c1-16-3-9-21(10-4-16)26-15-20(25)14-23-11-12-24(13-17(23)2)19-7-5-18(22)6-8-19/h3-10,17,20,25H,11-15H2,1-2H3/t17-,20+/m1/s1
InChIKeyAUDCYHYLLSLAFW-XLIONFOSSA-N
MW374.91 g/mol
LogP3.60
Rot. Bonds6

About (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol

(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol (PubChem CID 58328832) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
PubChem CID58328832
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
SMILESCc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C[C@H]2C)cc1
InChIInChI=1S/C21H27ClN2O2/c1-16-3-9-21(10-4-16)26-15-20(25)14-23-11-12-24(13-17(23)2)19-7-5-18(22)6-8-19/h3-10,17,20,25H,11-15H2,1-2H3/t17-,20+/m1/s1
InChIKeyAUDCYHYLLSLAFW-XLIONFOSSA-N
XLogP3.60
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol with MolForge

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Related Compounds

N-[4-[(2S)-3-[(2S)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-2-hydroxypropoxy]phenyl]acetamide
CID 58329065
1-[(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)oxy]-3-[4-(4-chlorophenyl)-2-methylpiperazin-1-yl]propan-2-ol
CID 44589186
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[4-[3-[4-(4-chlorophenyl)piperazin-1-yl]-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 19133200
(2S)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 8669631
1-[4-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-3-methylpiperazin-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 43001374
1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol
CID 14422864
1-(4-chlorophenoxy)-4-[4-(4-chlorophenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
CID 14422865
1-(4-chlorophenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol dichloride
CID 21236715
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-(4-methylphenoxy)propan-2-ol
CID 110899985
1-(4-chlorophenoxy)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-2-ol;dihydrochloride
CID 14422870
1-(4-chlorophenoxy)-3-(4-methylphenyl)propan-2-ol
CID 105077329

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
The IUPAC name of (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol (CID 58328832) is (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol.
What is the SMILES notation for (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
The canonical SMILES for (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol is Cc1ccc(OC[C@@H](O)CN2CCN(c3ccc(Cl)cc3)C[C@H]2C)cc1.
What is the InChIKey of (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
The InChIKey is AUDCYHYLLSLAFW-XLIONFOSSA-N. The full InChI is InChI=1S/C21H27ClN2O2/c1-16-3-9-21(10-4-16)26-15-20(25)14-23-11-12-24(13-17(23)2)19-7-5-18(22)6-8-19/h3-10,17,20,25H,11-15H2,1-2H3/t17-,20+/m1/s1.
What are the key properties of (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol?
(2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol has a molecular weight of 374.91 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-4-(4-chlorophenyl)-2-methylpiperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol is sourced from PubChem (CID 58328832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).