[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium

C20H23FN3O4+ — CID 9252776

IUPAC[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O4/c1-13-4-5-14(20(27)28-3)10-17(13)23-19(26)12-24(2)11-18(25)22-16-8-6-15(21)7-9-16/h4-10H,11-12H2,1-3H3,(H,22,25)(H,23,26)/p+1
InChIKeyQOPPCEYEENFVKQ-UHFFFAOYSA-O
MW388.42 g/mol
LogP1.01
Rot. Bonds7

About [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium

[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9252776) has the molecular formula C20H23FN3O4+ and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
PubChem CID9252776
Molecular FormulaC20H23FN3O4+
Molecular Weight388.42 g/mol
Exact Mass388.17
IUPAC Name[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1ccc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FN3O4/c1-13-4-5-14(20(27)28-3)10-17(13)23-19(26)12-24(2)11-18(25)22-16-8-6-15(21)7-9-16/h4-10H,11-12H2,1-3H3,(H,22,25)(H,23,26)/p+1
InChIKeyQOPPCEYEENFVKQ-UHFFFAOYSA-O
XLogP1.01
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8588109
(4-fluorophenyl)methyl-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9251664
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9250680
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260
[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253050
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365
methyl 4-amino-3-[[7-(4-fluoroanilino)-7-oxoheptanoyl]amino]benzoate
CID 45255098
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
[2-(2,5-dimethylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2714120
methyl 3-[(3,5-difluorobenzoyl)amino]-4-methylbenzoate
CID 8919868

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium (CID 9252776) is [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium is COC(=O)c1ccc(C)c(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is QOPPCEYEENFVKQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H22FN3O4/c1-13-4-5-14(20(27)28-3)10-17(13)23-19(26)12-24(2)11-18(25)22-16-8-6-15(21)7-9-16/h4-10H,11-12H2,1-3H3,(H,22,25)(H,23,26)/p+1.
What are the key properties of [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium?
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 388.42 g/mol, XLogP of 1.01, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9252776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).