1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone

C17H17Cl3N3O2+ — CID 7477295

IUPAC1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H16Cl3N3O2/c18-12-9-14(20)15(10-13(12)19)25-11-17(24)23-7-5-22(6-8-23)16-3-1-2-4-21-16/h1-4,9-10H,5-8,11H2/p+1
InChIKeyGAXFRDJCIUIVPY-UHFFFAOYSA-O
MW401.70 g/mol
LogP3.19
Rot. Bonds4

About 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone

1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone (PubChem CID 7477295) has the molecular formula C17H17Cl3N3O2+ and a molecular weight of 401.70 g/mol. Its IUPAC name is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone.

Molecular Properties

Compound Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
PubChem CID7477295
Molecular FormulaC17H17Cl3N3O2+
Molecular Weight401.70 g/mol
Exact Mass400.04
IUPAC Name1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
SMILESO=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc[nH+]2)CC1
InChIInChI=1S/C17H16Cl3N3O2/c18-12-9-14(20)15(10-13(12)19)25-11-17(24)23-7-5-22(6-8-23)16-3-1-2-4-21-16/h1-4,9-10H,5-8,11H2/p+1
InChIKeyGAXFRDJCIUIVPY-UHFFFAOYSA-O
XLogP3.19
TPSA46.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.70
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 7303245
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 2204350
1-pyrrolidin-1-yl-2-(2,4,5-trichlorophenoxy)ethanone
CID 977971
2-(4-methoxy-2-nitrophenoxy)-1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)ethanone
CID 9338003
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 30795165
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone
CID 2420338
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 39711810
1-[4-(2-chlorophenyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 9013636
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-4-pyrrolidin-1-ylbutane-1,4-dione
CID 7324529
1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 18138931
1-(4-hydroxypiperidin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 43391732

Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The IUPAC name of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone (CID 7477295) is 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone.
What is the SMILES notation for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The canonical SMILES for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone is O=C(COc1cc(Cl)c(Cl)cc1Cl)N1CCN(c2cccc[nH+]2)CC1.
What is the InChIKey of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
The InChIKey is GAXFRDJCIUIVPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H16Cl3N3O2/c18-12-9-14(20)15(10-13(12)19)25-11-17(24)23-7-5-22(6-8-23)16-3-1-2-4-21-16/h1-4,9-10H,5-8,11H2/p+1.
What are the key properties of 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone?
1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone has a molecular weight of 401.70 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-1-ium-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone is sourced from PubChem (CID 7477295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).