[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

C21H24FN2O6+ — CID 9432073

IUPAC[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOC(=O)c1cc(NC(=O)C[NH+](C)Cc2ccc(OC)c(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H23FN2O6/c1-24(11-13-5-6-18(28-2)17(22)7-13)12-19(25)23-16-9-14(20(26)29-3)8-15(10-16)21(27)30-4/h5-10H,11-12H2,1-4H3,(H,23,25)/p+1
InChIKeyJCXLJDSPWAFMKH-UHFFFAOYSA-O
MW419.43 g/mol
LogP1.06
Rot. Bonds8

About [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium

[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (PubChem CID 9432073) has the molecular formula C21H24FN2O6+ and a molecular weight of 419.43 g/mol. Its IUPAC name is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.

Molecular Properties

Compound Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
PubChem CID9432073
Molecular FormulaC21H24FN2O6+
Molecular Weight419.43 g/mol
Exact Mass419.16
IUPAC Name[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
SMILESCOC(=O)c1cc(NC(=O)C[NH+](C)Cc2ccc(OC)c(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C21H23FN2O6/c1-24(11-13-5-6-18(28-2)17(22)7-13)12-19(25)23-16-9-14(20(26)29-3)8-15(10-16)21(27)30-4/h5-10H,11-12H2,1-4H3,(H,23,25)/p+1
InChIKeyJCXLJDSPWAFMKH-UHFFFAOYSA-O
XLogP1.06
TPSA95.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium with MolForge

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Related Compounds

(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(4-propan-2-ylanilino)ethyl]azanium
CID 9265045
(3-fluoro-4-methoxyphenyl)methyl-[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylazanium
CID 9431684
[2-(4-ethoxyanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9266861
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432682
(3-fluoro-4-methoxyphenyl)methyl-methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]azanium
CID 9291603
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432127
[2-(2,4-dimethylanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9264991
[2-(2-cyanoanilino)-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431380
[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9431466
[2-(3,4-dimethoxyanilino)-2-oxoethyl]-[(4-fluorophenyl)methyl]-methylazanium
CID 9252029
(3,4-dimethoxyphenyl)methyl-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2657497
[2-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium
CID 9432476

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The IUPAC name of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium (CID 9432073) is [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium.
What is the SMILES notation for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The canonical SMILES for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is COC(=O)c1cc(NC(=O)C[NH+](C)Cc2ccc(OC)c(F)c2)cc(C(=O)OC)c1.
What is the InChIKey of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
The InChIKey is JCXLJDSPWAFMKH-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN2O6/c1-24(11-13-5-6-18(28-2)17(22)7-13)12-19(25)23-16-9-14(20(26)29-3)8-15(10-16)21(27)30-4/h5-10H,11-12H2,1-4H3,(H,23,25)/p+1.
What are the key properties of [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium?
[2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium has a molecular weight of 419.43 g/mol, XLogP of 1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(methoxycarbonyl)anilino]-2-oxoethyl]-[(3-fluoro-4-methoxyphenyl)methyl]-methylazanium is sourced from PubChem (CID 9432073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).