1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride

C24H41ClN2O2 — CID 12006242

IUPAC1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
SMILESCC(C)(C)C1CCC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC1.Cl
InChIInChI=1S/C24H40N2O2.ClH/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;/h4-8,21-23,27H,9-19H2,1-3H3;1H
InChIKeyFODCZIWROSJUSI-UHFFFAOYSA-N
MW425.06 g/mol
LogP4.21
Rot. Bonds7

About 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride

1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride (PubChem CID 12006242) has the molecular formula C24H41ClN2O2 and a molecular weight of 425.06 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
PubChem CID12006242
Molecular FormulaC24H41ClN2O2
Molecular Weight425.06 g/mol
Exact Mass424.29
IUPAC Name1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride
SMILESCC(C)(C)C1CCC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC1.Cl
InChIInChI=1S/C24H40N2O2.ClH/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;/h4-8,21-23,27H,9-19H2,1-3H3;1H
InChIKeyFODCZIWROSJUSI-UHFFFAOYSA-N
XLogP4.21
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.06
LogP ≤ 54.21
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-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride (CID 12006242) is 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride is CC(C)(C)C1CCC(OCC(O)CN2CCN(Cc3ccccc3)CC2)CC1.Cl.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride?
The InChIKey is FODCZIWROSJUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2O2.ClH/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;/h4-8,21-23,27H,9-19H2,1-3H3;1H.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride?
1-(4-benzylpiperazin-1-yl)-3-(4-tert-butylcyclohexyl)oxypropan-2-ol;hydrochloride has a molecular weight of 425.06 g/mol, XLogP of 4.21, 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-butylcyclohexyl)oxypropan-2-ol;hydrochloride is sourced from PubChem (CID 12006242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).