1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride

C23H39ClN2O2 — CID 11958907

IUPAC1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
SMILESCC1CC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C23H38N2O2.ClH/c1-19-13-22(15-23(2,3)14-19)27-18-21(26)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20;/h4-8,19,21-22,26H,9-18H2,1-3H3;1H
InChIKeyWOWNOIWGVRNZFD-UHFFFAOYSA-N
MW411.03 g/mol
LogP3.82
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride

1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride (PubChem CID 11958907) has the molecular formula C23H39ClN2O2 and a molecular weight of 411.03 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
PubChem CID11958907
Molecular FormulaC23H39ClN2O2
Molecular Weight411.03 g/mol
Exact Mass410.27
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride
SMILESCC1CC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1.Cl
InChIInChI=1S/C23H38N2O2.ClH/c1-19-13-22(15-23(2,3)14-19)27-18-21(26)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20;/h4-8,19,21-22,26H,9-18H2,1-3H3;1H
InChIKeyWOWNOIWGVRNZFD-UHFFFAOYSA-N
XLogP3.82
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.03
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride (CID 11958907) is 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride is CC1CC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC(C)(C)C1.Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
The InChIKey is WOWNOIWGVRNZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N2O2.ClH/c1-19-13-22(15-23(2,3)14-19)27-18-21(26)17-25-11-9-24(10-12-25)16-20-7-5-4-6-8-20;/h4-8,19,21-22,26H,9-18H2,1-3H3;1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride?
1-(4-benzylpiperazin-1-yl)-3-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride has a molecular weight of 411.03 g/mol, XLogP of 3.82, 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-(3,3,5-trimethylcyclohexyl)oxypropan-2-ol;hydrochloride is sourced from PubChem (CID 11958907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).