[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium

C23H23FN3O3+ — CID 7999133

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H22FN3O3/c1-27(15-22(28)25-18-9-7-17(24)8-10-18)16-23(29)26-19-11-13-21(14-12-19)30-20-5-3-2-4-6-20/h2-14H,15-16H2,1H3,(H,25,28)(H,26,29)/p+1
InChIKeyWBYUFHOUMYIYFJ-UHFFFAOYSA-O
MW408.45 g/mol
LogP2.71
Rot. Bonds8

About [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium

[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium (PubChem CID 7999133) has the molecular formula C23H23FN3O3+ and a molecular weight of 408.45 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
PubChem CID7999133
Molecular FormulaC23H23FN3O3+
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
SMILESC[NH+](CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H22FN3O3/c1-27(15-22(28)25-18-9-7-17(24)8-10-18)16-23(29)26-19-11-13-21(14-12-19)30-20-5-3-2-4-6-20/h2-14H,15-16H2,1H3,(H,25,28)(H,26,29)/p+1
InChIKeyWBYUFHOUMYIYFJ-UHFFFAOYSA-O
XLogP2.71
TPSA71.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]azanium
CID 8011340
(2-anilino-2-oxoethyl)-methyl-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]azanium
CID 9366572
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222927
methyl-[[4-(methylcarbamoyl)phenyl]methyl]-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 9003305
[2-(2-fluoroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658345
(4-fluorophenyl)methyl-methyl-[2-oxo-2-(2-phenoxyanilino)ethyl]azanium
CID 9251939
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-[methyl-[(1S)-1-phenylethyl]amino]-2-oxoethyl]azanium
CID 9348195
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl]azanium
CID 9348221
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9252800
(2-anilino-2-oxoethyl)-methyl-(2-phenoxyethyl)azanium
CID 8797715
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040901

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium (CID 7999133) is [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium is C[NH+](CC(=O)Nc1ccc(F)cc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium?
The InChIKey is WBYUFHOUMYIYFJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H22FN3O3/c1-27(15-22(28)25-18-9-7-17(24)8-10-18)16-23(29)26-19-11-13-21(14-12-19)30-20-5-3-2-4-6-20/h2-14H,15-16H2,1H3,(H,25,28)(H,26,29)/p+1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium?
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium has a molecular weight of 408.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium is sourced from PubChem (CID 7999133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).