[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium

C19H21FN3O4+ — CID 9250680

IUPAC[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C19H20FN3O4/c1-23(12-18(25)22-16-5-3-4-14(20)10-16)11-17(24)21-15-8-6-13(7-9-15)19(26)27-2/h3-10H,11-12H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyYBOLPCPEDIXLLU-UHFFFAOYSA-O
MW374.39 g/mol
LogP0.70
Rot. Bonds7

About [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium

[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium (PubChem CID 9250680) has the molecular formula C19H21FN3O4+ and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
PubChem CID9250680
Molecular FormulaC19H21FN3O4+
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
SMILESCOC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1
InChIInChI=1S/C19H20FN3O4/c1-23(12-18(25)22-16-5-3-4-14(20)10-16)11-17(24)21-15-8-6-13(7-9-15)19(26)27-2/h3-10H,11-12H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyYBOLPCPEDIXLLU-UHFFFAOYSA-O
XLogP0.70
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium with MolForge

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Related Compounds

[2-[4-(diethylcarbamoyl)anilino]-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250391
[2-(3-acetylanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9250573
[2-(3-fluoroanilino)-2-oxoethyl]-methyl-[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl]azanium
CID 8011340
methyl 4-[[4-[(3-fluorophenyl)carbamoyl]cyclohexanecarbonyl]amino]benzoate
CID 109151109
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9252776
[2-(2,4-difluoroanilino)-2-oxoethyl]-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 2658603
(4-ethylphenyl)methyl-[2-(3-fluoroanilino)-2-oxoethyl]-methylazanium
CID 8908190
methyl 4-(3-fluoroanilino)benzoate
CID 67974249
(2-fluorophenyl)methyl-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9035142
methyl 4-[[2-(3-fluorophenoxy)acetyl]amino]benzoate
CID 7834630
[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9339260

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium (CID 9250680) is [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium is COC(=O)c1ccc(NC(=O)C[NH+](C)CC(=O)Nc2cccc(F)c2)cc1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium?
The InChIKey is YBOLPCPEDIXLLU-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20FN3O4/c1-23(12-18(25)22-16-5-3-4-14(20)10-16)11-17(24)21-15-8-6-13(7-9-15)19(26)27-2/h3-10H,11-12H2,1-2H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium?
[2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium has a molecular weight of 374.39 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl]-[2-(4-methoxycarbonylanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9250680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).