2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one

C14H18Br2N2O3 — CID 79406187

IUPAC2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(Br)c(OC(C)C(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-9(14(19)18-5-3-17-4-6-18)21-13-8-10(15)12(20-2)7-11(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyKAMUQWYNXBALQJ-UHFFFAOYSA-N
MW422.12 g/mol
LogP2.42
Rot. Bonds4

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

2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one (PubChem CID 79406187) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one.

Molecular Properties

Compound Name2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
PubChem CID79406187
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC Name2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
SMILESCOc1cc(Br)c(OC(C)C(=O)N2CCNCC2)cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-9(14(19)18-5-3-17-4-6-18)21-13-8-10(15)12(20-2)7-11(13)16/h7-9,17H,3-6H2,1-2H3
InChIKeyKAMUQWYNXBALQJ-UHFFFAOYSA-N
XLogP2.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24705201
2-(3-bromo-4-fluorophenoxy)-1-piperazin-1-ylpropan-1-one
CID 83235034
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 115402268
2-(4-bromo-3,5-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 107724467
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 79403143
2-(3,4-dimethylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24695297
2-(2-fluoro-5-methylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 64855022
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
1-[(1S)-1-(4-bromo-2,5-dimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171283147
1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
CID 79406188
2-(4-bromophenoxy)-1-(1,4-diazepan-1-yl)propan-1-one
CID 119418410
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one?
The IUPAC name of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one (CID 79406187) is 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one.
What is the SMILES notation for 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one?
The canonical SMILES for 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one is COc1cc(Br)c(OC(C)C(=O)N2CCNCC2)cc1Br.
What is the InChIKey of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one?
The InChIKey is KAMUQWYNXBALQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c1-9(14(19)18-5-3-17-4-6-18)21-13-8-10(15)12(20-2)7-11(13)16/h7-9,17H,3-6H2,1-2H3.
What are the key properties of 2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one?
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one has a molecular weight of 422.12 g/mol, XLogP of 2.42, 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-ylpropan-1-one is sourced from PubChem (CID 79406187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).