2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone

C13H16Br2N2O3 — CID 79403143

IUPAC2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
SMILESCOc1cc(Br)c(OCC(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-19-11-6-10(15)12(7-9(11)14)20-8-13(18)17-4-2-16-3-5-17/h6-7,16H,2-5,8H2,1H3
InChIKeyCXKNENDWNMXUSS-UHFFFAOYSA-N
MW408.09 g/mol
LogP2.03
Rot. Bonds4

About 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone

2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone (PubChem CID 79403143) has the molecular formula C13H16Br2N2O3 and a molecular weight of 408.09 g/mol. Its IUPAC name is 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
PubChem CID79403143
Molecular FormulaC13H16Br2N2O3
Molecular Weight408.09 g/mol
Exact Mass405.95
IUPAC Name2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
SMILESCOc1cc(Br)c(OCC(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C13H16Br2N2O3/c1-19-11-6-10(15)12(7-9(11)14)20-8-13(18)17-4-2-16-3-5-17/h6-7,16H,2-5,8H2,1H3
InChIKeyCXKNENDWNMXUSS-UHFFFAOYSA-N
XLogP2.03
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.09
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
CID 79406188
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
2-(4-ethyl-2-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 107664987
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 79406187
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-(2-bromo-4,5-diethoxyphenyl)-1-piperazin-1-ylethanone;hydrochloride
CID 119400587
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 115402269
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
2-(2-aminophenoxy)-1-piperazin-1-ylethanone
CID 82510509
2-[2-(hydroxymethyl)phenoxy]-1-piperazin-1-ylethanone
CID 63653956
3-(5-bromo-2-hydroxy-3-methoxyphenyl)-1-piperazin-1-ylpropan-1-one
CID 83954647

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone?
The IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone (CID 79403143) is 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone?
The canonical SMILES for 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone is COc1cc(Br)c(OCC(=O)N2CCNCC2)cc1Br.
What is the InChIKey of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone?
The InChIKey is CXKNENDWNMXUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3/c1-19-11-6-10(15)12(7-9(11)14)20-8-13(18)17-4-2-16-3-5-17/h6-7,16H,2-5,8H2,1H3.
What are the key properties of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone?
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone has a molecular weight of 408.09 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone is sourced from PubChem (CID 79403143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).