2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C20H23BrN2O3 — CID 1370228

IUPAC2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)COc2ccc(C)cc2Br)CC1
InChIInChI=1S/C20H23BrN2O3/c1-15-7-8-18(16(21)13-15)26-14-20(24)23-11-9-22(10-12-23)17-5-3-4-6-19(17)25-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCVJFAFVHCJXOOR-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.49
Rot. Bonds5

About 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 1370228) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID1370228
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)COc2ccc(C)cc2Br)CC1
InChIInChI=1S/C20H23BrN2O3/c1-15-7-8-18(16(21)13-15)26-14-20(24)23-11-9-22(10-12-23)17-5-3-4-6-19(17)25-2/h3-8,13H,9-12,14H2,1-2H3
InChIKeyCVJFAFVHCJXOOR-UHFFFAOYSA-N
XLogP3.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 1370228) is 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)COc2ccc(C)cc2Br)CC1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is CVJFAFVHCJXOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c1-15-7-8-18(16(21)13-15)26-14-20(24)23-11-9-22(10-12-23)17-5-3-4-6-19(17)25-2/h3-8,13H,9-12,14H2,1-2H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 419.32 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 1370228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).