2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

C21H26ClN2O2+ — CID 7330223

IUPAC2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCCc1ccc(C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-2-17-3-5-18(6-4-17)15-23-11-13-24(14-12-23)21(25)16-26-20-9-7-19(22)8-10-20/h3-10H,2,11-16H2,1H3/p+1
InChIKeyNQGIAGJCEDSNID-UHFFFAOYSA-O
MW373.90 g/mol
LogP2.21
Rot. Bonds6

About 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 7330223) has the molecular formula C21H26ClN2O2+ and a molecular weight of 373.90 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID7330223
Molecular FormulaC21H26ClN2O2+
Molecular Weight373.90 g/mol
Exact Mass373.17
IUPAC Name2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCCc1ccc(C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2/c1-2-17-3-5-18(6-4-17)15-23-11-13-24(14-12-23)21(25)16-26-20-9-7-19(22)8-10-20/h3-10H,2,11-16H2,1H3/p+1
InChIKeyNQGIAGJCEDSNID-UHFFFAOYSA-O
XLogP2.21
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.90
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone with MolForge

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Related Compounds

2-(4-bromophenoxy)-1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7028182
2-(4-ethylphenoxy)-1-thiomorpholin-4-ylethanone
CID 143724139
1-(4-butan-2-ylpiperazin-4-ium-1-yl)-2-(4-chlorophenoxy)ethanone
CID 3251737
1-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-2-methoxyethanone
CID 108536476
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
1-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4753887
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
1-[4-[2-(4-chlorophenoxy)acetyl]-1,4-diazepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 108547153
1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108534117
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
2-(4-chloro-2,6-dimethylphenoxy)-1-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 9226241
2-(4-chlorophenoxy)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121186881

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 7330223) is 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is CCc1ccc(C[NH+]2CCN(C(=O)COc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is NQGIAGJCEDSNID-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25ClN2O2/c1-2-17-3-5-18(6-4-17)15-23-11-13-24(14-12-23)21(25)16-26-20-9-7-19(22)8-10-20/h3-10H,2,11-16H2,1H3/p+1.
What are the key properties of 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 373.90 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 7330223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).