[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate

C20H22FN3O4 — CID 27998134

IUPAC[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(F)cc2N)c(C)c1
InChIInChI=1S/C20H22FN3O4/c1-11-6-12(2)19(13(3)7-11)24-17(25)9-23-18(26)10-28-20(27)15-5-4-14(21)8-16(15)22/h4-8H,9-10,22H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJCMCSSXLIFOHKS-UHFFFAOYSA-N
MW387.41 g/mol
LogP2.24
Rot. Bonds6

About [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate

[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate (PubChem CID 27998134) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate
PubChem CID27998134
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate
SMILESCc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(F)cc2N)c(C)c1
InChIInChI=1S/C20H22FN3O4/c1-11-6-12(2)19(13(3)7-11)24-17(25)9-23-18(26)10-28-20(27)15-5-4-14(21)8-16(15)22/h4-8H,9-10,22H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyJCMCSSXLIFOHKS-UHFFFAOYSA-N
XLogP2.24
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 55424504
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-hydroxy-5-methylbenzoate
CID 40933179
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-4-(trifluoromethyl)benzoate
CID 30829410
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-methylbenzoate
CID 7695929
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2,4-difluorobenzoate
CID 7763930
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-chlorobenzoate
CID 7483934
[2-[[2-(4-fluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7473058
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7508924
2-[[2-(2-bromo-4-fluorophenoxy)acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 31127033
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-hydroxy-4-methylbenzoate
CID 7290832
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-formylbenzoate
CID 7669047
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 4-phenylbenzoate
CID 42980133

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate?
The IUPAC name of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate (CID 27998134) is [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate.
What is the SMILES notation for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate?
The canonical SMILES for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate is Cc1cc(C)c(NC(=O)CNC(=O)COC(=O)c2ccc(F)cc2N)c(C)c1.
What is the InChIKey of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate?
The InChIKey is JCMCSSXLIFOHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-11-6-12(2)19(13(3)7-11)24-17(25)9-23-18(26)10-28-20(27)15-5-4-14(21)8-16(15)22/h4-8H,9-10,22H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate?
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate has a molecular weight of 387.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] 2-amino-4-fluorobenzoate is sourced from PubChem (CID 27998134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).