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

C15H22BrN2O2+ — CID 6939194

IUPAC2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CC[NH+](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/p+1
InChIKeyMYQMVHKBLFMEGE-UHFFFAOYSA-O
MW342.26 g/mol
LogP0.80
Rot. Bonds3

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

2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone (PubChem CID 6939194) has the molecular formula C15H22BrN2O2+ and a molecular weight of 342.26 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
PubChem CID6939194
Molecular FormulaC15H22BrN2O2+
Molecular Weight342.26 g/mol
Exact Mass341.09
IUPAC Name2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CC[NH+](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/p+1
InChIKeyMYQMVHKBLFMEGE-UHFFFAOYSA-O
XLogP0.80
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 1080836
2-(4-bromo-3,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 982302
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108535690
1-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39405856
1-[4-(3-aminopropyl)piperazin-1-yl]-2-(4-chloro-3,5-dimethylphenoxy)ethanone
CID 54852926
2-(4-bromo-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 730217
3-chloro-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108568707
1-[2-(3,5-dimethylphenoxy)acetyl]piperidin-4-one
CID 39361344
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
2-(4-chloro-3-methylphenoxy)-1-(4-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 80706987
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone (CID 6939194) is 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone is Cc1cc(OCC(=O)N2CC[NH+](C)CC2)cc(C)c1Br.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
The InChIKey is MYQMVHKBLFMEGE-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone?
2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone has a molecular weight of 342.26 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenoxy)-1-(4-methylpiperazin-4-ium-1-yl)ethanone is sourced from PubChem (CID 6939194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).