2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

C17H18Cl2N3O2+ — CID 9228398

IUPAC2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H17Cl2N3O2/c18-13-1-2-16(15(19)11-13)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2/p+1
InChIKeyPMPFTFKCAPDWFB-UHFFFAOYSA-O
MW367.26 g/mol
LogP2.54
Rot. Bonds4

About 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone

2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (PubChem CID 9228398) has the molecular formula C17H18Cl2N3O2+ and a molecular weight of 367.26 g/mol. Its IUPAC name is 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
PubChem CID9228398
Molecular FormulaC17H18Cl2N3O2+
Molecular Weight367.26 g/mol
Exact Mass366.08
IUPAC Name2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone
SMILESO=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cc[nH+]cc2)CC1
InChIInChI=1S/C17H17Cl2N3O2/c18-13-1-2-16(15(19)11-13)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2/p+1
InChIKeyPMPFTFKCAPDWFB-UHFFFAOYSA-O
XLogP2.54
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.26
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-sulfanylpropan-1-one
CID 71819731
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-3-methylbutan-1-one
CID 110817700
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2,2,2-trifluoroethanone
CID 108533425
ethyl 4-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-4-oxobutanoate
CID 108568978
1-[4-[2-(2,4-dichlorophenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536086
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 1292697
2-(2,4-dichlorophenoxy)-1-[4-(3,5-dihydroxybenzoyl)piperazin-1-yl]ethanone
CID 108536095

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone (CID 9228398) is 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is O=C(COc1ccc(Cl)cc1Cl)N1CCN(c2cc[nH+]cc2)CC1.
What is the InChIKey of 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
The InChIKey is PMPFTFKCAPDWFB-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H17Cl2N3O2/c18-13-1-2-16(15(19)11-13)24-12-17(23)22-9-7-21(8-10-22)14-3-5-20-6-4-14/h1-6,11H,7-10,12H2/p+1.
What are the key properties of 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone?
2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone has a molecular weight of 367.26 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenoxy)-1-(4-pyridin-1-ium-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 9228398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).