[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate

C20H20F3N3O4 — CID 30829410

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)COC(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C20H20F3N3O4/c1-11-4-3-5-12(2)18(11)26-16(27)9-25-17(28)10-30-19(29)14-7-6-13(8-15(14)24)20(21,22)23/h3-8H,9-10,24H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyVSHXQRJWGVVTHK-UHFFFAOYSA-N
MW423.39 g/mol
LogP2.82
Rot. Bonds6

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate (PubChem CID 30829410) has the molecular formula C20H20F3N3O4 and a molecular weight of 423.39 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate
PubChem CID30829410
Molecular FormulaC20H20F3N3O4
Molecular Weight423.39 g/mol
Exact Mass423.14
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate
SMILESCc1cccc(C)c1NC(=O)CNC(=O)COC(=O)c1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C20H20F3N3O4/c1-11-4-3-5-12(2)18(11)26-16(27)9-25-17(28)10-30-19(29)14-7-6-13(8-15(14)24)20(21,22)23/h3-8H,9-10,24H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyVSHXQRJWGVVTHK-UHFFFAOYSA-N
XLogP2.82
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.39
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate
CID 27998134
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290832
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7508409
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 7364828
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478177
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 8821139
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 8786755
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 7648710
[2-oxo-2-[[3-(trifluoromethyl)phenyl]methylamino]ethyl] 2-methylbenzoate
CID 46860424
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 7505442
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511402
[2-(2,6-dimethylanilino)-2-oxoethyl] 3-aminobenzoate
CID 23943551

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate (CID 30829410) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate is Cc1cccc(C)c1NC(=O)CNC(=O)COC(=O)c1ccc(C(F)(F)F)cc1N.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate?
The InChIKey is VSHXQRJWGVVTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O4/c1-11-4-3-5-12(2)18(11)26-16(27)9-25-17(28)10-30-19(29)14-7-6-13(8-15(14)24)20(21,22)23/h3-8H,9-10,24H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate has a molecular weight of 423.39 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 30829410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).