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

C21H27N2O2+ — CID 4743854

IUPAC2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-17-6-8-20(9-7-17)25-16-21(24)23-12-10-22(11-13-23)15-19-5-3-4-18(2)14-19/h3-9,14H,10-13,15-16H2,1-2H3/p+1
InChIKeySVANTHDCBDQSHG-UHFFFAOYSA-O
MW339.46 g/mol
LogP1.61
Rot. Bonds5

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

2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (PubChem CID 4743854) has the molecular formula C21H27N2O2+ and a molecular weight of 339.46 g/mol. Its IUPAC name is 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
PubChem CID4743854
Molecular FormulaC21H27N2O2+
Molecular Weight339.46 g/mol
Exact Mass339.21
IUPAC Name2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1
InChIInChI=1S/C21H26N2O2/c1-17-6-8-20(9-7-17)25-16-21(24)23-12-10-22(11-13-23)15-19-5-3-4-18(2)14-19/h3-9,14H,10-13,15-16H2,1-2H3/p+1
InChIKeySVANTHDCBDQSHG-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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-[(3-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-(4-methylphenoxy)ethanone
CID 4743867
2-(4-methylphenoxy)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7344637
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
2-(3-methylphenoxy)-1-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743890
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-(4-chlorophenoxy)-1-[4-[(4-ethylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 7330223
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone;oxalic acid
CID 17366047
2-phenoxy-1-[4-(pyridin-3-ylmethyl)piperazin-4-ium-1-yl]ethanone
CID 4742818
1-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]-2-naphthalen-2-yloxyethanone
CID 6982152
1-[4-[(3-bromo-4-methoxyphenyl)methyl]piperazin-4-ium-1-yl]-2-phenoxyethanone
CID 4754584
[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-(3,4,5-trimethoxyphenyl)methanone chloride
CID 28752
1-[4-[2-(4-ethoxyphenoxy)acetyl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 108536873

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The IUPAC name of 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone (CID 4743854) is 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone.
What is the SMILES notation for 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The canonical SMILES for 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is Cc1ccc(OCC(=O)N2CC[NH+](Cc3cccc(C)c3)CC2)cc1.
What is the InChIKey of 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
The InChIKey is SVANTHDCBDQSHG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H26N2O2/c1-17-6-8-20(9-7-17)25-16-21(24)23-12-10-22(11-13-23)15-19-5-3-4-18(2)14-19/h3-9,14H,10-13,15-16H2,1-2H3/p+1.
What are the key properties of 2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone?
2-(4-methylphenoxy)-1-[4-[(3-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-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone is sourced from PubChem (CID 4743854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).