2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C15H21BrN2O2 — CID 762650

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCN(C)CC2)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O2/c1-11-8-13(9-12(2)15(11)16)20-10-14(19)18-6-4-17(3)5-7-18/h8-9H,4-7,10H2,1-3H3
InChIKeyMYQMVHKBLFMEGE-UHFFFAOYSA-N
MW341.25 g/mol
LogP2.22
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 762650) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID762650
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCN(C)CC2)cc(C)c1Br
InChIInChI=1S/C15H21BrN2O2/c1-11-8-13(9-12(2)15(11)16)20-10-14(19)18-6-4-17(3)5-7-18/h8-9H,4-7,10H2,1-3H3
InChIKeyMYQMVHKBLFMEGE-UHFFFAOYSA-N
XLogP2.22
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 762650) is 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is Cc1cc(OCC(=O)N2CCN(C)CC2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is MYQMVHKBLFMEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-11-8-13(9-12(2)15(11)16)20-10-14(19)18-6-4-17(3)5-7-18/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 341.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 762650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).