1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride

C24H36Cl2N2O2 — CID 2867039

IUPAC1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H34N2O2.2ClH/c1-24(2,3)21-9-11-23(12-10-21)28-19-22(27)18-26-15-13-25(14-16-26)17-20-7-5-4-6-8-20;;/h4-12,22,27H,13-19H2,1-3H3;2*1H
InChIKeyOXZUDIVGALDIFA-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.39
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride

1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride (PubChem CID 2867039) has the molecular formula C24H36Cl2N2O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
PubChem CID2867039
Molecular FormulaC24H36Cl2N2O2
Molecular Weight455.47 g/mol
Exact Mass454.22
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride
SMILESCC(C)(C)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl
InChIInChI=1S/C24H34N2O2.2ClH/c1-24(2,3)21-9-11-23(12-10-21)28-19-22(27)18-26-15-13-25(14-16-26)17-20-7-5-4-6-8-20;;/h4-12,22,27H,13-19H2,1-3H3;2*1H
InChIKeyOXZUDIVGALDIFA-UHFFFAOYSA-N
XLogP4.39
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-benzylpiperazin-1-yl)-3-(4-methoxyphenoxy)propan-2-ol;dihydrochloride
CID 2867463
1-(4-benzylpiperazin-1-yl)-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 18593233
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 991009
(2S)-1-(4-tert-butylphenoxy)-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 1177221
(2R)-1-(4-benzylpiperazin-1-yl)-3-(4-propan-2-ylphenoxy)propan-2-ol
CID 1109343
(2S)-1-(4-benzhydrylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 34065761
(2S)-1-(4-tert-butylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 780135
(2R)-1-(azepan-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol
CID 2306304
2-[4-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]piperazin-1-yl]phenol
CID 29404375
1-(4-benzylpiperazin-1-yl)-3-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]propan-2-ol
CID 91670379
1-(4-tert-butylphenoxy)-3-[4-(2-fluorophenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 2770611
1-(4-benzylpiperazin-1-yl)-3-(3,5-dimethylphenoxy)propan-2-ol dichloride
CID 21237844

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride (CID 2867039) is 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride is CC(C)(C)c1ccc(OCC(O)CN2CCN(Cc3ccccc3)CC2)cc1.Cl.Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride?
The InChIKey is OXZUDIVGALDIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N2O2.2ClH/c1-24(2,3)21-9-11-23(12-10-21)28-19-22(27)18-26-15-13-25(14-16-26)17-20-7-5-4-6-8-20;;/h4-12,22,27H,13-19H2,1-3H3;2*1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride?
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride has a molecular weight of 455.47 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylphenoxy)propan-2-ol;dihydrochloride is sourced from PubChem (CID 2867039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).