(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

C23H31ClN2O2 — CID 1325567

IUPAC(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
SMILESCc1cc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)ccc1C(C)C
InChIInChI=1S/C23H31ClN2O2/c1-17(2)23-8-7-22(13-18(23)3)28-16-21(27)15-25-9-11-26(12-10-25)20-6-4-5-19(24)14-20/h4-8,13-14,17,21,27H,9-12,15-16H2,1-3H3/t21-/m1/s1
InChIKeyNEZIBQQKSDUWAM-OAQYLSRUSA-N
MW402.97 g/mol
LogP4.33
Rot. Bonds7

About (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol

(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (PubChem CID 1325567) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
PubChem CID1325567
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
SMILESCc1cc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)ccc1C(C)C
InChIInChI=1S/C23H31ClN2O2/c1-17(2)23-8-7-22(13-18(23)3)28-16-21(27)15-25-9-11-26(12-10-25)20-6-4-5-19(24)14-20/h4-8,13-14,17,21,27H,9-12,15-16H2,1-3H3/t21-/m1/s1
InChIKeyNEZIBQQKSDUWAM-OAQYLSRUSA-N
XLogP4.33
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.97
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol with MolForge

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Related Compounds

(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol
CID 782845
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(4-phenylphenoxy)propan-2-ol;hydrochloride
CID 16807134
1-(4-benzhydrylpiperazin-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol dichloride
CID 21237413
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 66549919
1-(azepan-1-yl)-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 2853018
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
CID 126476541
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(3,4-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2882985
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
1-(2-butan-2-ylphenoxy)-3-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 4093852
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2,6-dimethoxyphenoxy)propan-2-ol
CID 1325664
(2S)-1-(4-methylphenoxy)-3-[4-(3-methylphenyl)piperazin-1-yl]propan-2-ol
CID 92856434

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The IUPAC name of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol (CID 1325567) is (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is Cc1cc(OC[C@H](O)CN2CCN(c3cccc(Cl)c3)CC2)ccc1C(C)C.
What is the InChIKey of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
The InChIKey is NEZIBQQKSDUWAM-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-17(2)23-8-7-22(13-18(23)3)28-16-21(27)15-25-9-11-26(12-10-25)20-6-4-5-19(24)14-20/h4-8,13-14,17,21,27H,9-12,15-16H2,1-3H3/t21-/m1/s1.
What are the key properties of (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol?
(2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol has a molecular weight of 402.97 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3-methyl-4-propan-2-ylphenoxy)propan-2-ol is sourced from PubChem (CID 1325567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).