2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

C20H25ClN3O2+ — CID 9226241

IUPAC2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-15-11-18(21)12-16(2)20(15)26-14-19(25)24-9-7-23(8-10-24)13-17-3-5-22-6-4-17/h3-6,11-12H,7-10,13-14H2,1-2H3/p+1
InChIKeyZNDPRHNEKMJSLN-UHFFFAOYSA-O
MW374.89 g/mol
LogP1.66
Rot. Bonds5

About 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone

2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (PubChem CID 9226241) has the molecular formula C20H25ClN3O2+ and a molecular weight of 374.89 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
PubChem CID9226241
Molecular FormulaC20H25ClN3O2+
Molecular Weight374.89 g/mol
Exact Mass374.16
IUPAC Name2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
SMILESCc1cc(Cl)cc(C)c1OCC(=O)N1CC[NH+](Cc2ccncc2)CC1
InChIInChI=1S/C20H24ClN3O2/c1-15-11-18(21)12-16(2)20(15)26-14-19(25)24-9-7-23(8-10-24)13-17-3-5-22-6-4-17/h3-6,11-12H,7-10,13-14H2,1-2H3/p+1
InChIKeyZNDPRHNEKMJSLN-UHFFFAOYSA-O
XLogP1.66
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.89
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
(5-chloro-2-methoxyphenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226327
2,4-dichloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226177
(E)-3-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]prop-2-en-1-one
CID 9226079
2-(2,4,6-trimethylphenoxy)-1-[4-[2-(2,4,6-trimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 1281511
N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]-2-phenoxyacetamide
CID 9226163
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
6-chloro-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-carbonyl]chromen-4-one
CID 9226731
4-fluoro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethoxy]benzenesulfonamide
CID 9226477
[2-[(4-chlorophenyl)methoxy]phenyl]-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226155
2-chloro-N-[2-oxo-2-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethyl]benzamide
CID 9226247
[4-[(3,4-dichlorophenyl)methyl]piperazin-4-ium-1-yl]-pyridin-4-ylmethanone
CID 7364421

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone (CID 9226241) is 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is Cc1cc(Cl)cc(C)c1OCC(=O)N1CC[NH+](Cc2ccncc2)CC1.
What is the InChIKey of 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
The InChIKey is ZNDPRHNEKMJSLN-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24ClN3O2/c1-15-11-18(21)12-16(2)20(15)26-14-19(25)24-9-7-23(8-10-24)13-17-3-5-22-6-4-17/h3-6,11-12H,7-10,13-14H2,1-2H3/p+1.
What are the key properties of 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone?
2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone has a molecular weight of 374.89 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 9226241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).