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

C21H31Cl2N3O2 — CID 2882132

IUPAC1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCC(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O2.2ClH/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;2*1H
InChIKeyDGRDRULVSDZTGR-UHFFFAOYSA-N
MW428.40 g/mol
LogP3.61
Rot. Bonds7

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

1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride (PubChem CID 2882132) has the molecular formula C21H31Cl2N3O2 and a molecular weight of 428.40 g/mol. Its IUPAC name is 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
PubChem CID2882132
Molecular FormulaC21H31Cl2N3O2
Molecular Weight428.40 g/mol
Exact Mass427.18
IUPAC Name1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride
SMILESCC(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.Cl
InChIInChI=1S/C21H29N3O2.2ClH/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;2*1H
InChIKeyDGRDRULVSDZTGR-UHFFFAOYSA-N
XLogP3.61
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 53.61
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;dihydrochloride?
The IUPAC name of 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride (CID 2882132) is 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride is CC(C)c1ccc(OCC(O)CN2CCN(c3ccccn3)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride?
The InChIKey is DGRDRULVSDZTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2.2ClH/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;2*1H.
What are the key properties of 1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride?
1-(4-propan-2-ylphenoxy)-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol;dihydrochloride has a molecular weight of 428.40 g/mol, XLogP of 3.61, 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;dihydrochloride is sourced from PubChem (CID 2882132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).