[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

C23H31FN4O2+2 — CID 8558656

IUPAC[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1cccc(C[NH+]2CCN(C(=O)C[NH+](C)CC(=O)Nc3ccccc3F)CC2)c1
InChIInChI=1S/C23H29FN4O2/c1-18-6-5-7-19(14-18)15-27-10-12-28(13-11-27)23(30)17-26(2)16-22(29)25-21-9-4-3-8-20(21)24/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,29)/p+2
InChIKeyOKZSZSKGUFLKON-UHFFFAOYSA-P
MW414.53 g/mol
LogP-0.49
Rot. Bonds7

About [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium

[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (PubChem CID 8558656) has the molecular formula C23H31FN4O2+2 and a molecular weight of 414.53 g/mol. Its IUPAC name is [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.

Molecular Properties

Compound Name[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
PubChem CID8558656
Molecular FormulaC23H31FN4O2+2
Molecular Weight414.53 g/mol
Exact Mass414.24
IUPAC Name[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
SMILESCc1cccc(C[NH+]2CCN(C(=O)C[NH+](C)CC(=O)Nc3ccccc3F)CC2)c1
InChIInChI=1S/C23H29FN4O2/c1-18-6-5-7-19(14-18)15-27-10-12-28(13-11-27)23(30)17-26(2)16-22(29)25-21-9-4-3-8-20(21)24/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,29)/p+2
InChIKeyOKZSZSKGUFLKON-UHFFFAOYSA-P
XLogP-0.49
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium with MolForge

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8558610
[2-(2-ethylanilino)-2-oxoethyl]-methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8789359
methyl-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium
CID 8810437
2-chloro-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 2454964
N-(2-fluorophenyl)-1-[2-(3-methylphenyl)acetyl]piperidine-4-carboxamide
CID 113007035
2-(4-methylphenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]ethanone
CID 4743854
N'-(2-fluorophenyl)-N-[(3-methylphenyl)methyl]propanediamide
CID 108945616
2-[4-[(3-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9293170
N-[(1R)-3-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-3-oxo-1-phenylpropyl]acetamide
CID 9105902
N-[2-[[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]amino]-2-oxoethyl]furan-2-carboxamide
CID 9163568
(2,4-dimethylphenyl)methyl-[2-(2-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9045473
2-(4-acetylpiperazin-1-ium-1-yl)-N-(2-fluorophenyl)acetamide
CID 8904357

Frequently Asked Questions

What is the IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The IUPAC name of [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium (CID 8558656) is [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium.
What is the SMILES notation for [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The canonical SMILES for [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is Cc1cccc(C[NH+]2CCN(C(=O)C[NH+](C)CC(=O)Nc3ccccc3F)CC2)c1.
What is the InChIKey of [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
The InChIKey is OKZSZSKGUFLKON-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29FN4O2/c1-18-6-5-7-19(14-18)15-27-10-12-28(13-11-27)23(30)17-26(2)16-22(29)25-21-9-4-3-8-20(21)24/h3-9,14H,10-13,15-17H2,1-2H3,(H,25,29)/p+2.
What are the key properties of [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium?
[2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium has a molecular weight of 414.53 g/mol, XLogP of -0.49, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-[(3-methylphenyl)methyl]piperazin-4-ium-1-yl]-2-oxoethyl]azanium is sourced from PubChem (CID 8558656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).