1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride

C25H26BrClN2O2 — CID 2893953

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25BrN2O2.ClH/c26-22-11-13-23(14-12-22)30-19-24(29)27-15-17-28(18-16-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-14,25H,15-19H2;1H
InChIKeyWOKWGOJDDQJOBI-UHFFFAOYSA-N
MW501.85 g/mol
LogP5.18
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride

1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride (PubChem CID 2893953) has the molecular formula C25H26BrClN2O2 and a molecular weight of 501.85 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
PubChem CID2893953
Molecular FormulaC25H26BrClN2O2
Molecular Weight501.85 g/mol
Exact Mass500.09
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
SMILESCl.O=C(COc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C25H25BrN2O2.ClH/c26-22-11-13-23(14-12-22)30-19-24(29)27-15-17-28(18-16-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-14,25H,15-19H2;1H
InChIKeyWOKWGOJDDQJOBI-UHFFFAOYSA-N
XLogP5.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.85
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 1390511
1-(4-benzhydrylpiperazin-1-yl)-2-(4-methylphenoxy)ethanone
CID 2893693
1-[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46100506
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[4-[(R)-(4-bromophenyl)-phenylmethyl]piperazin-1-yl]-2-phenylethanone
CID 92768650
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
1-(4-benzhydrylpiperazin-1-yl)-4-phenoxybutan-1-one
CID 2944402
1-(4-benzhydrylpiperazin-1-yl)-2-bromoethanone
CID 86008397
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
1-(4-benzhydrylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)ethanone
CID 4945471
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethoxy]benzamide
CID 38859014

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride (CID 2893953) is 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride is Cl.O=C(COc1ccc(Br)cc1)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride?
The InChIKey is WOKWGOJDDQJOBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O2.ClH/c26-22-11-13-23(14-12-22)30-19-24(29)27-15-17-28(18-16-27)25(20-7-3-1-4-8-20)21-9-5-2-6-10-21;/h1-14,25H,15-19H2;1H.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride?
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride has a molecular weight of 501.85 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride is sourced from PubChem (CID 2893953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).