1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one

C26H26BrClN2O2 — CID 4981432

IUPAC1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26BrClN2O2/c1-19(32-24-13-12-22(28)18-23(24)27)26(31)30-16-14-29(15-17-30)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25H,14-17H2,1H3
InChIKeyVYZYECPEVMLCFY-UHFFFAOYSA-N
MW513.86 g/mol
LogP5.80
Rot. Bonds6

About 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one

1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one (PubChem CID 4981432) has the molecular formula C26H26BrClN2O2 and a molecular weight of 513.86 g/mol. Its IUPAC name is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one.

Molecular Properties

Compound Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
PubChem CID4981432
Molecular FormulaC26H26BrClN2O2
Molecular Weight513.86 g/mol
Exact Mass512.09
IUPAC Name1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H26BrClN2O2/c1-19(32-24-13-12-22(28)18-23(24)27)26(31)30-16-14-29(15-17-30)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25H,14-17H2,1H3
InChIKeyVYZYECPEVMLCFY-UHFFFAOYSA-N
XLogP5.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.86
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one with MolForge

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Related Compounds

1-(4-benzhydrylpiperazin-1-yl)-2-(3-chlorophenoxy)propan-1-one
CID 2933143
2-(2-bromo-4-chlorophenoxy)-1-(4-methylidenepiperidin-1-yl)propan-1-one
CID 56570407
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 46634903
(2R)-2-(2-bromo-4-chlorophenoxy)-1-morpholin-4-yl-2-phenylethanone
CID 7706069
2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 3393677
(2S)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220793
(2R)-2-(4-chloro-2-methylphenoxy)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 1220794
2-(2-bromo-4-chlorophenoxy)-2-phenylacetic acid
CID 22683110
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 60550124
1'-[2-(2-bromo-4-chlorophenoxy)propanoyl]spiro[3H-chromene-2,4'-piperidine]-4-one
CID 108757628
(2S)-1-(4-benzhydrylpiperazin-1-yl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)propan-1-one
CID 100716808
2-(2-bromo-4-chlorophenoxy)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 46561528

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
The IUPAC name of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one (CID 4981432) is 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one.
What is the SMILES notation for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
The canonical SMILES for 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one is CC(Oc1ccc(Cl)cc1Br)C(=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
The InChIKey is VYZYECPEVMLCFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrClN2O2/c1-19(32-24-13-12-22(28)18-23(24)27)26(31)30-16-14-29(15-17-30)25(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18-19,25H,14-17H2,1H3.
What are the key properties of 1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one?
1-(4-benzhydrylpiperazin-1-yl)-2-(2-bromo-4-chlorophenoxy)propan-1-one has a molecular weight of 513.86 g/mol, XLogP of 5.80, 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-(2-bromo-4-chlorophenoxy)propan-1-one is sourced from PubChem (CID 4981432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).