[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

C21H24FN4O3+ — CID 9223004

IUPAC[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N(CCC#N)c2ccccc2F)cc1
InChIInChI=1S/C21H23FN4O3/c1-25(14-20(27)24-16-8-10-17(29-2)11-9-16)15-21(28)26(13-5-12-23)19-7-4-3-6-18(19)22/h3-4,6-11H,5,13-15H2,1-2H3,(H,24,27)/p+1
InChIKeyFYSJRLODLAMCLD-UHFFFAOYSA-O
MW399.45 g/mol
LogP1.23
Rot. Bonds9

About [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium

[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (PubChem CID 9223004) has the molecular formula C21H24FN4O3+ and a molecular weight of 399.45 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
PubChem CID9223004
Molecular FormulaC21H24FN4O3+
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
SMILESCOc1ccc(NC(=O)C[NH+](C)CC(=O)N(CCC#N)c2ccccc2F)cc1
InChIInChI=1S/C21H23FN4O3/c1-25(14-20(27)24-16-8-10-17(29-2)11-9-16)15-21(28)26(13-5-12-23)19-7-4-3-6-18(19)22/h3-4,6-11H,5,13-15H2,1-2H3,(H,24,27)/p+1
InChIKeyFYSJRLODLAMCLD-UHFFFAOYSA-O
XLogP1.23
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222823
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8912722
[2-(2-fluoroanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 2658345
2-[[2-[N-(2-cyanoethyl)-2-methoxyanilino]-2-oxoethyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9253601
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl] 2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetate
CID 42976664
[2-(4-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222899
[(2S)-2-cyanopropyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 8817086
N-[4-(cyanomethyl)phenyl]-2-(2-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetamide
CID 30265378
[2-(2-acetylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9223006
[2-(diethylamino)-2-oxoethyl]-[2-[4-[(4-methoxyphenyl)carbamoyl]anilino]-2-oxoethyl]-methylazanium
CID 8692370
[2-(4-ethoxycarbonylanilino)-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222883
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium
CID 9222927

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The IUPAC name of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium (CID 9223004) is [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The canonical SMILES for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is COc1ccc(NC(=O)C[NH+](C)CC(=O)N(CCC#N)c2ccccc2F)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
The InChIKey is FYSJRLODLAMCLD-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H23FN4O3/c1-25(14-20(27)24-16-8-10-17(29-2)11-9-16)15-21(28)26(13-5-12-23)19-7-4-3-6-18(19)22/h3-4,6-11H,5,13-15H2,1-2H3,(H,24,27)/p+1.
What are the key properties of [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium?
[2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium has a molecular weight of 399.45 g/mol, XLogP of 1.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-2-fluoroanilino]-2-oxoethyl]-[2-(4-methoxyanilino)-2-oxoethyl]-methylazanium is sourced from PubChem (CID 9223004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).