1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

C21H30ClN3O2 — CID 23723878

IUPAC1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCC(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C21H29N3O2.ClH/c1-17(2)18-6-8-20(9-7-18)26-16-19(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21;/h3-10,17,19,25H,11-16H2,1-2H3;1H
InChIKeyMWUKOBADHLHRPI-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.19
Rot. Bonds7

About 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride

1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 23723878) has the molecular formula C21H30ClN3O2 and a molecular weight of 391.94 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID23723878
Molecular FormulaC21H30ClN3O2
Molecular Weight391.94 g/mol
Exact Mass391.20
IUPAC Name1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCC(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C21H29N3O2.ClH/c1-17(2)18-6-8-20(9-7-18)26-16-19(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21;/h3-10,17,19,25H,11-16H2,1-2H3;1H
InChIKeyMWUKOBADHLHRPI-UHFFFAOYSA-N
XLogP3.19
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 23723878) is 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is CC(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.
What is the InChIKey of 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is MWUKOBADHLHRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.ClH/c1-17(2)18-6-8-20(9-7-18)26-16-19(25)15-23-11-13-24(14-12-23)21-5-3-4-10-22-21;/h3-10,17,19,25H,11-16H2,1-2H3;1H.
What are the key properties of 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 391.94 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 23723878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).