[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

C15H19F3N3O4+ — CID 8905305

IUPAC[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H18F3N3O4/c1-3-21(8-12(23)20-15(24)25-4-2)7-11(22)19-10-6-5-9(16)13(17)14(10)18/h5-6H,3-4,7-8H2,1-2H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyOXVYAEWNVUEPQW-UHFFFAOYSA-O
MW362.33 g/mol
LogP0.22
Rot. Bonds7

About [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium

[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (PubChem CID 8905305) has the molecular formula C15H19F3N3O4+ and a molecular weight of 362.33 g/mol. Its IUPAC name is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.

Molecular Properties

Compound Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
PubChem CID8905305
Molecular FormulaC15H19F3N3O4+
Molecular Weight362.33 g/mol
Exact Mass362.13
IUPAC Name[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
SMILESCCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H18F3N3O4/c1-3-21(8-12(23)20-15(24)25-4-2)7-11(22)19-10-6-5-9(16)13(17)14(10)18/h5-6H,3-4,7-8H2,1-2H3,(H,19,22)(H,20,23,24)/p+1
InChIKeyOXVYAEWNVUEPQW-UHFFFAOYSA-O
XLogP0.22
TPSA88.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.33
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[2-(ethylamino)-2-oxoethyl]-[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl]azanium
CID 9433362
[2-(2,3-dimethylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905068
[2-(4-acetamidoanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
CID 2698581
ethyl-[(3-fluoro-4-methoxyphenyl)methyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9349147
[2-(3,5-dichloroanilino)-2-oxoethyl]-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-propylazanium
CID 2698567
[2-(3-chloro-4-methylanilino)-2-oxoethyl]-[2-(ethoxycarbonylamino)-2-oxoethyl]-ethylazanium
CID 8905153
[(2R)-1-(methoxycarbonylamino)-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8551035
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl]-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylazanium
CID 8780418
[(2S)-1-amino-1-oxopropan-2-yl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 9197525
methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-(2-phenoxyethyl)azanium
CID 9197464
[2-[[(2R,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium
CID 8550996
2-(4-ethylphenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 9095297

Frequently Asked Questions

What is the IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The IUPAC name of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium (CID 8905305) is [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium.
What is the SMILES notation for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The canonical SMILES for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is CCOC(=O)NC(=O)C[NH+](CC)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
The InChIKey is OXVYAEWNVUEPQW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H18F3N3O4/c1-3-21(8-12(23)20-15(24)25-4-2)7-11(22)19-10-6-5-9(16)13(17)14(10)18/h5-6H,3-4,7-8H2,1-2H3,(H,19,22)(H,20,23,24)/p+1.
What are the key properties of [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium?
[2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium has a molecular weight of 362.33 g/mol, XLogP of 0.22, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(ethoxycarbonylamino)-2-oxoethyl]-ethyl-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]azanium is sourced from PubChem (CID 8905305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).