2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol

C25H27BrN2O — CID 2767003

IUPAC2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
SMILESOC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H27BrN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2
InChIKeyPCJGPMGDUSSPRY-UHFFFAOYSA-N
MW451.41 g/mol
LogP4.89
Rot. Bonds6

About 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol

2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol (PubChem CID 2767003) has the molecular formula C25H27BrN2O and a molecular weight of 451.41 g/mol. Its IUPAC name is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol.

Molecular Properties

Compound Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
PubChem CID2767003
Molecular FormulaC25H27BrN2O
Molecular Weight451.41 g/mol
Exact Mass450.13
IUPAC Name2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol
SMILESOC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C25H27BrN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2
InChIKeyPCJGPMGDUSSPRY-UHFFFAOYSA-N
XLogP4.89
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
The IUPAC name of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol (CID 2767003) is 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol.
What is the SMILES notation for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
The canonical SMILES for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol is OC(CN1CCN(C(c2ccccc2)c2ccccc2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
The InChIKey is PCJGPMGDUSSPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN2O/c26-23-13-11-20(12-14-23)24(29)19-27-15-17-28(18-16-27)25(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-14,24-25,29H,15-19H2.
What are the key properties of 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol?
2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol has a molecular weight of 451.41 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzhydrylpiperazin-1-yl)-1-(4-bromophenyl)ethanol is sourced from PubChem (CID 2767003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).