2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C13H17Br2N3O2 — CID 43169638

IUPAC2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2c(Br)cc(N)cc2Br)CC1
InChIInChI=1S/C13H17Br2N3O2/c1-17-2-4-18(5-3-17)12(19)8-20-13-10(14)6-9(16)7-11(13)15/h6-7H,2-5,8,16H2,1H3
InChIKeyOASKVTRXBDUEMD-UHFFFAOYSA-N
MW407.11 g/mol
LogP1.95
Rot. Bonds3

About 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 43169638) has the molecular formula C13H17Br2N3O2 and a molecular weight of 407.11 g/mol. Its IUPAC name is 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID43169638
Molecular FormulaC13H17Br2N3O2
Molecular Weight407.11 g/mol
Exact Mass404.97
IUPAC Name2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2c(Br)cc(N)cc2Br)CC1
InChIInChI=1S/C13H17Br2N3O2/c1-17-2-4-18(5-3-17)12(19)8-20-13-10(14)6-9(16)7-11(13)15/h6-7H,2-5,8,16H2,1H3
InChIKeyOASKVTRXBDUEMD-UHFFFAOYSA-N
XLogP1.95
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.11
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-bromo-6-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 79844920
[2-(4-methylpiperazin-1-yl)-2-oxoethyl] 3,5-diaminobenzoate
CID 61323119
2-(2-bromo-4,6-dichlorophenoxy)-1-[4-[2-(2-bromo-4,6-dichlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 17096623
4-amino-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzoic acid
CID 106954733
2-(2-amino-6-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 104831403
2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 81331611
2-(4-amino-2-bromophenyl)sulfanyl-1-(4-methylpiperazin-1-yl)ethanone
CID 82841279
3,5-dichloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethoxy]benzaldehyde
CID 43516008
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
CID 154897691
2-[2-(1-aminoethyl)-5-bromophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 102946345
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
2-[4-(aminomethyl)-2-chlorophenoxy]-1-(4-methylpiperazin-1-yl)ethanone
CID 61389168

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 43169638) is 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2c(Br)cc(N)cc2Br)CC1.
What is the InChIKey of 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is OASKVTRXBDUEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2N3O2/c1-17-2-4-18(5-3-17)12(19)8-20-13-10(14)6-9(16)7-11(13)15/h6-7H,2-5,8,16H2,1H3.
What are the key properties of 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 407.11 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2,6-dibromophenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 43169638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).