2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride

C32H35ClN2O2 — CID 11971114

IUPAC2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride
SMILESCl.OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H34N2O2.ClH/c35-31(27-16-18-30(19-17-27)36-25-26-10-4-1-5-11-26)24-33-20-22-34(23-21-33)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;/h1-19,31-32,35H,20-25H2;1H
InChIKeyDKQGHMBTUZCRPW-UHFFFAOYSA-N
MW515.10 g/mol
LogP6.13
Rot. Bonds9

About 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride

2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride (PubChem CID 11971114) has the molecular formula C32H35ClN2O2 and a molecular weight of 515.10 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride
PubChem CID11971114
Molecular FormulaC32H35ClN2O2
Molecular Weight515.10 g/mol
Exact Mass514.24
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride
SMILESCl.OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C32H34N2O2.ClH/c35-31(27-16-18-30(19-17-27)36-25-26-10-4-1-5-11-26)24-33-20-22-34(23-21-33)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;/h1-19,31-32,35H,20-25H2;1H
InChIKeyDKQGHMBTUZCRPW-UHFFFAOYSA-N
XLogP6.13
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.10
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride (CID 11971114) is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride is Cl.OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
The InChIKey is DKQGHMBTUZCRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O2.ClH/c35-31(27-16-18-30(19-17-27)36-25-26-10-4-1-5-11-26)24-33-20-22-34(23-21-33)32(28-12-6-2-7-13-28)29-14-8-3-9-15-29;/h1-19,31-32,35H,20-25H2;1H.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride?
2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride has a molecular weight of 515.10 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-phenylmethoxyphenyl)ethanol;hydrochloride is sourced from PubChem (CID 11971114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).