2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

C21H27N2O2+ — CID 4743890

IUPAC2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1
InChIInChI=1S/C21H26N2O2/c1-17-6-5-9-20(14-17)25-16-21(24)23-12-10-22(11-13-23)15-19-8-4-3-7-18(19)2/h3-9,14H,10-13,15-16H2,1-2H3/p+1
InChIKeyZQXGXHPWHSUJFI-UHFFFAOYSA-O
MW339.46 g/mol
LogP1.61
Rot. Bonds5

About 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone

2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 4743890) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID4743890
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1
InChIInChI=1S/C21H26N2O2/c1-17-6-5-9-20(14-17)25-16-21(24)23-12-10-22(11-13-23)15-19-8-4-3-7-18(19)2/h3-9,14H,10-13,15-16H2,1-2H3/p+1
InChIKeyZQXGXHPWHSUJFI-UHFFFAOYSA-O
XLogP1.61
TPSA33.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
1-(4-ethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 4636229
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
ethyl 4-[2-(3-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 892980
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
1-[4-[2-(3-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796496
4-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-4-oxobutanoic acid
CID 2050307
1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
2-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440445
(3,5-dimethoxyphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 6958857
2-(4-methoxyphenyl)-1-[4-[2-(3-methylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 48867699

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 4743890) is 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is Cc1cccc(OCC(=O)N2CC[NH+](Cc3ccccc3C)CC2)c1.
What is the InChIKey of 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is ZQXGXHPWHSUJFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-17-6-5-9-20(14-17)25-16-21(24)23-12-10-22(11-13-23)15-19-8-4-3-7-18(19)2/h3-9,14H,10-13,15-16H2,1-2H3/p+1.
What are the key properties of 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone has a molecular weight of 339.46 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 4743890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).