[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium

C18H20BrFN3O2+ — CID 9253050

IUPAC[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C18H19BrFN3O2/c1-12-3-6-15(9-16(12)19)22-18(25)11-23(2)10-17(24)21-14-7-4-13(20)5-8-14/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyFOUHOFMMKOHGIN-UHFFFAOYSA-O
MW409.28 g/mol
LogP1.99
Rot. Bonds6

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

[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (PubChem CID 9253050) has the molecular formula C18H20BrFN3O2+ and a molecular weight of 409.28 g/mol. Its IUPAC name is [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
PubChem CID9253050
Molecular FormulaC18H20BrFN3O2+
Molecular Weight409.28 g/mol
Exact Mass408.07
IUPAC Name[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
SMILESCc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)cc1Br
InChIInChI=1S/C18H19BrFN3O2/c1-12-3-6-15(9-16(12)19)22-18(25)11-23(2)10-17(24)21-14-7-4-13(20)5-8-14/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1
InChIKeyFOUHOFMMKOHGIN-UHFFFAOYSA-O
XLogP1.99
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9253430
N-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-2-(4-fluorophenyl)acetamide
CID 112998503
N-(3-bromo-4-methylphenyl)-2-(4-fluorophenoxy)acetamide
CID 7818077
[2-(4-fluoroanilino)-2-oxoethyl]-[2-(5-methoxycarbonyl-2-methylanilino)-2-oxoethyl]-methylazanium
CID 9252776
N-(3-bromo-4-methylphenyl)-2-chloroacetamide
CID 2110928
N-(3-bromo-4-methylphenyl)-2-(2,4-difluoroanilino)acetamide
CID 109009001
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-(2-methyl-4-nitroanilino)-2-oxoethyl]azanium
CID 9253471
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9252800
1,3-benzodioxol-5-ylmethyl-[2-(3-bromo-4-methylanilino)-2-oxoethyl]-methylazanium
CID 8747978
methyl-[2-(3-methylanilino)-2-oxoethyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8007094
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(4-phenoxyanilino)ethyl]azanium
CID 7999133
[2-[4-(cyanomethyl)anilino]-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium
CID 9040901

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium (CID 9253050) is [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is Cc1ccc(NC(=O)C[NH+](C)CC(=O)Nc2ccc(F)cc2)cc1Br.
What is the InChIKey of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
The InChIKey is FOUHOFMMKOHGIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19BrFN3O2/c1-12-3-6-15(9-16(12)19)22-18(25)11-23(2)10-17(24)21-14-7-4-13(20)5-8-14/h3-9H,10-11H2,1-2H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium?
[2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium has a molecular weight of 409.28 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromo-4-methylanilino)-2-oxoethyl]-[2-(4-fluoroanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9253050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).