2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

C23H30FN4O2+ — CID 7417593

IUPAC2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)C[NH+]2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C23H29FN4O2/c1-30-22-9-5-4-8-21(22)27-14-16-28(17-15-27)23(29)18-25-10-12-26(13-11-25)20-7-3-2-6-19(20)24/h2-9H,10-18H2,1H3/p+1
InChIKeyWLZYYANPQLBHDQ-UHFFFAOYSA-O
MW413.52 g/mol
LogP0.89
Rot. Bonds5

About 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone

2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (PubChem CID 7417593) has the molecular formula C23H30FN4O2+ and a molecular weight of 413.52 g/mol. Its IUPAC name is 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
PubChem CID7417593
Molecular FormulaC23H30FN4O2+
Molecular Weight413.52 g/mol
Exact Mass413.23
IUPAC Name2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
SMILESCOc1ccccc1N1CCN(C(=O)C[NH+]2CCN(c3ccccc3F)CC2)CC1
InChIInChI=1S/C23H29FN4O2/c1-30-22-9-5-4-8-21(22)27-14-16-28(17-15-27)23(29)18-25-10-12-26(13-11-25)20-7-3-2-6-19(20)24/h2-9H,10-18H2,1H3/p+1
InChIKeyWLZYYANPQLBHDQ-UHFFFAOYSA-O
XLogP0.89
TPSA40.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone with MolForge

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Related Compounds

[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 55397391
2-[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]-1-(4-phenylpiperazin-1-yl)ethanone
CID 9346325
N-(2,6-difluorophenyl)-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropanamide
CID 108950547
N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-2-(2-methoxyphenyl)-2-oxoacetamide
CID 113097646
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108941985
N-(2,4-difluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2264829
2-(4-cyclohexylpiperazine-1,4-diium-1-yl)-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 7417741
methyl 4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 6926435
1-(4-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 9335653
2-isocyano-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 12017077
N-(2-fluorophenyl)-N-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113126692
N-(3-chloro-4-fluorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]acetamide
CID 2653633

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone (CID 7417593) is 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is COc1ccccc1N1CCN(C(=O)C[NH+]2CCN(c3ccccc3F)CC2)CC1.
What is the InChIKey of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
The InChIKey is WLZYYANPQLBHDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H29FN4O2/c1-30-22-9-5-4-8-21(22)27-14-16-28(17-15-27)23(29)18-25-10-12-26(13-11-25)20-7-3-2-6-19(20)24/h2-9H,10-18H2,1H3/p+1.
What are the key properties of 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone?
2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone has a molecular weight of 413.52 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 7417593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).