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

C23H31FN4O3+2 — CID 8754880

IUPAC[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H29FN4O3/c1-26(14-15-31-21-8-3-2-4-9-21)18-23(30)28-12-10-27(11-13-28)17-22(29)25-20-7-5-6-19(24)16-20/h2-9,16H,10-15,17-18H2,1H3,(H,25,29)/p+2
InChIKeyPGZDJTAOVKTJKG-UHFFFAOYSA-P
MW430.52 g/mol
LogP-0.92
Rot. Bonds9

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

[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (PubChem CID 8754880) has the molecular formula C23H31FN4O3+2 and a molecular weight of 430.52 g/mol. Its IUPAC name is [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.

Molecular Properties

Compound Name[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
PubChem CID8754880
Molecular FormulaC23H31FN4O3+2
Molecular Weight430.52 g/mol
Exact Mass430.24
IUPAC Name[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium
SMILESC[NH+](CCOc1ccccc1)CC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C23H29FN4O3/c1-26(14-15-31-21-8-3-2-4-9-21)18-23(30)28-12-10-27(11-13-28)17-22(29)25-20-7-5-6-19(24)16-20/h2-9,16H,10-15,17-18H2,1H3,(H,25,29)/p+2
InChIKeyPGZDJTAOVKTJKG-UHFFFAOYSA-P
XLogP-0.92
TPSA67.52 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-[(3-methylthiophen-2-yl)methyl]azanium
CID 8804490
N-(3-fluorophenyl)-2-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9020166
2-[4-[2-(4-acetamidophenyl)acetyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 8732738
2-[4-[2-(4-chlorophenoxy)ethyl]piperazine-1,4-diium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9260240
N-(3-fluorophenyl)-2-[4-[2-(3-methylphenoxy)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711182
N-(3-fluorophenyl)-2-[4-(4-phenoxybutanoyl)piperazin-1-yl]acetamide
CID 9020203
N-(3-fluorophenyl)-2-[4-[2-(3-methyl-2,5-dioxoimidazolidin-1-yl)acetyl]piperazin-1-ium-1-yl]acetamide
CID 9225284
tert-butyl N-[4-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-4-oxobutyl]carbamate
CID 9225296
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
N-(3-fluorophenyl)-2-[4-[(4-methoxyphenyl)methylcarbamothioyl]piperazin-1-ium-1-yl]acetamide
CID 9214441
2-[4-[(4-chlorophenyl)carbamothioyl]piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9214271
2-[4-(3,4-dichlorobenzoyl)piperazin-1-ium-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020364

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The IUPAC name of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium (CID 8754880) is [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium.
What is the SMILES notation for [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The canonical SMILES for [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is C[NH+](CCOc1ccccc1)CC(=O)N1CC[NH+](CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
The InChIKey is PGZDJTAOVKTJKG-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H29FN4O3/c1-26(14-15-31-21-8-3-2-4-9-21)18-23(30)28-12-10-27(11-13-28)17-22(29)25-20-7-5-6-19(24)16-20/h2-9,16H,10-15,17-18H2,1H3,(H,25,29)/p+2.
What are the key properties of [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium?
[2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium has a molecular weight of 430.52 g/mol, XLogP of -0.92, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3-fluoroanilino)-2-oxoethyl]piperazin-4-ium-1-yl]-2-oxoethyl]-methyl-(2-phenoxyethyl)azanium is sourced from PubChem (CID 8754880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).