1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride

C20H26Cl3N3O2-2 — CID 21237902

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccccn3)CC2)cc(C)c1Cl.[Cl-].[Cl-]
InChIInChI=1S/C20H26ClN3O2.2ClH/c1-15-11-18(12-16(2)20(15)21)26-14-17(25)13-23-7-9-24(10-8-23)19-5-3-4-6-22-19;;/h3-6,11-12,17,25H,7-10,13-14H2,1-2H3;2*1H/p-2
InChIKeyWFHDIFBLMOCNTJ-UHFFFAOYSA-L
MW446.81 g/mol
LogP-3.08
Rot. Bonds6

About 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride

1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride (PubChem CID 21237902) has the molecular formula C20H26Cl3N3O2-2 and a molecular weight of 446.81 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride
PubChem CID21237902
Molecular FormulaC20H26Cl3N3O2-2
Molecular Weight446.81 g/mol
Exact Mass445.11
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccccn3)CC2)cc(C)c1Cl.[Cl-].[Cl-]
InChIInChI=1S/C20H26ClN3O2.2ClH/c1-15-11-18(12-16(2)20(15)21)26-14-17(25)13-23-7-9-24(10-8-23)19-5-3-4-6-22-19;;/h3-6,11-12,17,25H,7-10,13-14H2,1-2H3;2*1H/p-2
InChIKeyWFHDIFBLMOCNTJ-UHFFFAOYSA-L
XLogP-3.08
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.81
LogP ≤ 5-3.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride with MolForge

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Related Compounds

1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2873605
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 2873604
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2882133
(2R)-1-(2,6-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 878689
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3409821
1-(4-ethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol chloride
CID 53351867
1-naphthalen-2-yloxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 24836839
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-ethylpiperazin-1-yl)propan-2-ol dichloride
CID 21237900
1-(4-phenylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 2940158
(2S)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1315226
(2R)-1-(4-bromophenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 1311309
1-ethoxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 3774471

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride (CID 21237902) is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride is Cc1cc(OCC(O)CN2CCN(c3ccccn3)CC2)cc(C)c1Cl.[Cl-].[Cl-].
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride?
The InChIKey is WFHDIFBLMOCNTJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H26ClN3O2.2ClH/c1-15-11-18(12-16(2)20(15)21)26-14-17(25)13-23-7-9-24(10-8-23)19-5-3-4-6-22-19;;/h3-6,11-12,17,25H,7-10,13-14H2,1-2H3;2*1H/p-2.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride?
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride has a molecular weight of 446.81 g/mol, XLogP of -3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol dichloride is sourced from PubChem (CID 21237902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).