2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

C17H18BrClN3O2+ — CID 7303245

IUPAC2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H17BrClN3O2/c18-14-11-13(19)4-5-15(14)24-12-17(23)22-9-7-21(8-10-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2/p+1
InChIKeyAQVFJDSIUXWIKN-UHFFFAOYSA-O
MW411.71 g/mol
LogP2.64
Rot. Bonds4

About 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone

2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (PubChem CID 7303245) has the molecular formula C17H18BrClN3O2+ and a molecular weight of 411.71 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
PubChem CID7303245
Molecular FormulaC17H18BrClN3O2+
Molecular Weight411.71 g/mol
Exact Mass410.03
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Br)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H17BrClN3O2/c18-14-11-13(19)4-5-15(14)24-12-17(23)22-9-7-21(8-10-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2/p+1
InChIKeyAQVFJDSIUXWIKN-UHFFFAOYSA-O
XLogP2.64
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.71
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone with MolForge

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Related Compounds

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 7477295
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
2-(2-bromo-4-chlorophenoxy)-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 2949592
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786449
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 9338003
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
CID 9228398
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone (CID 7303245) is 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is O=C(COc1ccc(Cl)cc1Br)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
The InChIKey is AQVFJDSIUXWIKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17BrClN3O2/c18-14-11-13(19)4-5-15(14)24-12-17(23)22-9-7-21(8-10-22)16-3-1-2-6-20-16/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone?
2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone has a molecular weight of 411.71 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 7303245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).