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

C22H32ClN3O2 — CID 24761822

IUPAC1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C22H31N3O2.ClH/c1-22(2,3)18-7-9-20(10-8-18)27-17-19(26)16-24-12-14-25(15-13-24)21-6-4-5-11-23-21;/h4-11,19,26H,12-17H2,1-3H3;1H
InChIKeyLZYNQWKTMDTFRN-UHFFFAOYSA-N
MW405.97 g/mol
LogP3.36
Rot. Bonds6

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

1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (PubChem CID 24761822) has the molecular formula C22H32ClN3O2 and a molecular weight of 405.97 g/mol. Its IUPAC name is 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
PubChem CID24761822
Molecular FormulaC22H32ClN3O2
Molecular Weight405.97 g/mol
Exact Mass405.22
IUPAC Name1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl
InChIInChI=1S/C22H31N3O2.ClH/c1-22(2,3)18-7-9-20(10-8-18)27-17-19(26)16-24-12-14-25(15-13-24)21-6-4-5-11-23-21;/h4-11,19,26H,12-17H2,1-3H3;1H
InChIKeyLZYNQWKTMDTFRN-UHFFFAOYSA-N
XLogP3.36
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.97
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride (CID 24761822) is 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is CC(C)(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.
What is the InChIKey of 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
The InChIKey is LZYNQWKTMDTFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2.ClH/c1-22(2,3)18-7-9-20(10-8-18)27-17-19(26)16-24-12-14-25(15-13-24)21-6-4-5-11-23-21;/h4-11,19,26H,12-17H2,1-3H3;1H.
What are the key properties of 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride?
1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride has a molecular weight of 405.97 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 24761822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).