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

C20H27Cl2N3O2 — CID 23723879

IUPAC1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccccn3)CC2)cc(C)c1Cl.Cl
InChIInChI=1S/C20H26ClN3O2.ClH/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;1H
InChIKeyHIGYVOLAOCQHFG-UHFFFAOYSA-N
MW412.36 g/mol
LogP3.34
Rot. Bonds6

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

1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 23723879) has the molecular formula C20H27Cl2N3O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID23723879
Molecular FormulaC20H27Cl2N3O2
Molecular Weight412.36 g/mol
Exact Mass411.15
IUPAC Name1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCc1cc(OCC(O)CN2CCN(c3ccccn3)CC2)cc(C)c1Cl.Cl
InChIInChI=1S/C20H26ClN3O2.ClH/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;1H
InChIKeyHIGYVOLAOCQHFG-UHFFFAOYSA-N
XLogP3.34
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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;hydrochloride?
The IUPAC name of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 23723879) is 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is Cc1cc(OCC(O)CN2CCN(c3ccccn3)CC2)cc(C)c1Cl.Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is HIGYVOLAOCQHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O2.ClH/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;1H.
What are the key properties of 1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-(4-chloro-3,5-dimethylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 412.36 g/mol, XLogP of 3.34, 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;hydrochloride is sourced from PubChem (CID 23723879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).