[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium

C17H25F3N3O4+ — CID 9223018

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)NCC(F)(F)F)cc1OCC
InChIInChI=1S/C17H24F3N3O4/c1-4-26-13-7-6-12(8-14(13)27-5-2)22-16(25)10-23(3)9-15(24)21-11-17(18,19)20/h6-8H,4-5,9-11H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeySZOVJQBZGYDXMW-UHFFFAOYSA-O
MW392.40 g/mol
LogP0.62
Rot. Bonds10

About [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium

[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium (PubChem CID 9223018) has the molecular formula C17H25F3N3O4+ and a molecular weight of 392.40 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
PubChem CID9223018
Molecular FormulaC17H25F3N3O4+
Molecular Weight392.40 g/mol
Exact Mass392.18
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
SMILESCCOc1ccc(NC(=O)C[NH+](C)CC(=O)NCC(F)(F)F)cc1OCC
InChIInChI=1S/C17H24F3N3O4/c1-4-26-13-7-6-12(8-14(13)27-5-2)22-16(25)10-23(3)9-15(24)21-11-17(18,19)20/h6-8H,4-5,9-11H2,1-3H3,(H,21,24)(H,22,25)/p+1
InChIKeySZOVJQBZGYDXMW-UHFFFAOYSA-O
XLogP0.62
TPSA81.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium with MolForge

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8767414
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-(2-methylprop-2-enyl)azanium
CID 8818719
2-chloroprop-2-enyl-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8818865
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9049865
[2-(4-fluoroanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium
CID 9252800
[2-(azocan-1-yl)-2-oxoethyl]-[2-(3,4-diethoxyanilino)-2-oxoethyl]-methylazanium
CID 8819024
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-methylazanium
CID 9223062
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2-propan-2-ylanilino)ethyl]azanium
CID 7991330
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]azanium
CID 8818680
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[(3-methylphenyl)methyl]azanium
CID 8818950
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]azanium
CID 8818669
[2-(3,4-diethoxyanilino)-2-oxoethyl]-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-methylazanium
CID 8818636

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium (CID 9223018) is [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium is CCOc1ccc(NC(=O)C[NH+](C)CC(=O)NCC(F)(F)F)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
The InChIKey is SZOVJQBZGYDXMW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24F3N3O4/c1-4-26-13-7-6-12(8-14(13)27-5-2)22-16(25)10-23(3)9-15(24)21-11-17(18,19)20/h6-8H,4-5,9-11H2,1-3H3,(H,21,24)(H,22,25)/p+1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium?
[2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium has a molecular weight of 392.40 g/mol, XLogP of 0.62, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl]-methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]azanium is sourced from PubChem (CID 9223018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).