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

C22H31ClN2O2 — CID 6602856

IUPAC1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCC(C)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C22H30N2O2.ClH/c1-18(2)19-8-10-22(11-9-19)26-17-21(25)16-23-12-14-24(15-13-23)20-6-4-3-5-7-20;/h3-11,18,21,25H,12-17H2,1-2H3;1H
InChIKeyNCGCWBMUURQNEK-UHFFFAOYSA-N
MW390.96 g/mol
LogP3.79
Rot. Bonds7

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

1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (PubChem CID 6602856) has the molecular formula C22H31ClN2O2 and a molecular weight of 390.96 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
PubChem CID6602856
Molecular FormulaC22H31ClN2O2
Molecular Weight390.96 g/mol
Exact Mass390.21
IUPAC Name1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride
SMILESCC(C)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl
InChIInChI=1S/C22H30N2O2.ClH/c1-18(2)19-8-10-22(11-9-19)26-17-21(25)16-23-12-14-24(15-13-23)20-6-4-3-5-7-20;/h3-11,18,21,25H,12-17H2,1-2H3;1H
InChIKeyNCGCWBMUURQNEK-UHFFFAOYSA-N
XLogP3.79
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.96
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride (CID 6602856) is 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is CC(C)c1ccc(OCC(O)CN2CCN(c3ccccc3)CC2)cc1.Cl.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
The InChIKey is NCGCWBMUURQNEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2.ClH/c1-18(2)19-8-10-22(11-9-19)26-17-21(25)16-23-12-14-24(15-13-23)20-6-4-3-5-7-20;/h3-11,18,21,25H,12-17H2,1-2H3;1H.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride?
1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride has a molecular weight of 390.96 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol;hydrochloride is sourced from PubChem (CID 6602856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).