1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone

C20H24BrN2O3+ — CID 4754584

IUPAC1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)COc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H23BrN2O3/c1-25-19-8-7-16(13-18(19)21)14-22-9-11-23(12-10-22)20(24)15-26-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3/p+1
InChIKeyDHCRBTVAIHCYSR-UHFFFAOYSA-O
MW420.33 g/mol
LogP1.76
Rot. Bonds6

About 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone

1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone (PubChem CID 4754584) has the molecular formula C20H24BrN2O3+ and a molecular weight of 420.33 g/mol. Its IUPAC name is 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
PubChem CID4754584
Molecular FormulaC20H24BrN2O3+
Molecular Weight420.33 g/mol
Exact Mass419.10
IUPAC Name1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
SMILESCOc1ccc(C[NH+]2CCN(C(=O)COc3ccccc3)CC2)cc1Br
InChIInChI=1S/C20H23BrN2O3/c1-25-19-8-7-16(13-18(19)21)14-22-9-11-23(12-10-22)20(24)15-26-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3/p+1
InChIKeyDHCRBTVAIHCYSR-UHFFFAOYSA-O
XLogP1.76
TPSA43.21 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone with MolForge

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Related Compounds

[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2-fluorophenyl)methanone
CID 4755378
[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-(2,3-dimethoxyphenyl)methanone
CID 4754464
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7344637
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-phenylphenyl)methanone
CID 7324266
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone (CID 4754584) is 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone is COc1ccc(C[NH+]2CCN(C(=O)COc3ccccc3)CC2)cc1Br.
What is the InChIKey of 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
The InChIKey is DHCRBTVAIHCYSR-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23BrN2O3/c1-25-19-8-7-16(13-18(19)21)14-22-9-11-23(12-10-22)20(24)15-26-17-5-3-2-4-6-17/h2-8,13H,9-12,14-15H2,1H3/p+1.
What are the key properties of 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone?
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone has a molecular weight of 420.33 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 4754584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).