1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

C21H29Cl3N2O2 — CID 2873604

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccccc3)CC2)cc(C)c1Cl.Cl.Cl
InChIInChI=1S/C21H27ClN2O2.2ClH/c1-16-12-20(13-17(2)21(16)22)26-15-19(25)14-23-8-10-24(11-9-23)18-6-4-3-5-7-18;;/h3-7,12-13,19,25H,8-11,14-15H2,1-2H3;2*1H
InChIKeyKECYXXKCKXYSSZ-UHFFFAOYSA-N
MW447.83 g/mol
LogP4.36
Rot. Bonds6

About 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride

1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 2873604) has the molecular formula C21H29Cl3N2O2 and a molecular weight of 447.83 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID2873604
Molecular FormulaC21H29Cl3N2O2
Molecular Weight447.83 g/mol
Exact Mass446.13
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccccc3)CC2)cc(C)c1Cl.Cl.Cl
InChIInChI=1S/C21H27ClN2O2.2ClH/c1-16-12-20(13-17(2)21(16)22)26-15-19(25)14-23-8-10-24(11-9-23)18-6-4-3-5-7-18;;/h3-7,12-13,19,25H,8-11,14-15H2,1-2H3;2*1H
InChIKeyKECYXXKCKXYSSZ-UHFFFAOYSA-N
XLogP4.36
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.83
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
(2R)-1-(3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 764656
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride
CID 21237902
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(4-chlorophenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol chloride
CID 53352471
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
CID 21237900
1-(2,6-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2882652
1-(4-chloro-3,5-dimethylphenoxy)-3-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 4729532
1-(4-chloro-3-methylphenoxy)-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770432
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 2873604) is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is Cc1cc(OCC(O)CN2CCN(c3ccccc3)CC2)cc(C)c1Cl.Cl.Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is KECYXXKCKXYSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2.2ClH/c1-16-12-20(13-17(2)21(16)22)26-15-19(25)14-23-8-10-24(11-9-23)18-6-4-3-5-7-18;;/h3-7,12-13,19,25H,8-11,14-15H2,1-2H3;2*1H.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 447.83 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride is sourced from PubChem (CID 2873604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).