[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate

C20H21FN2O4 — CID 9198407

IUPAC[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O4/c1-13-6-4-7-14(2)19(13)22-17(24)11-23(3)18(25)12-27-20(26)15-8-5-9-16(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,24)
InChIKeyHXEBAVGMQLKBNJ-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.70
Rot. Bonds6

About [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate (PubChem CID 9198407) has the molecular formula C20H21FN2O4 and a molecular weight of 372.40 g/mol. Its IUPAC name is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
PubChem CID9198407
Molecular FormulaC20H21FN2O4
Molecular Weight372.40 g/mol
Exact Mass372.15
IUPAC Name[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1cccc(F)c1
InChIInChI=1S/C20H21FN2O4/c1-13-6-4-7-14(2)19(13)22-17(24)11-23(3)18(25)12-27-20(26)15-8-5-9-16(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,24)
InChIKeyHXEBAVGMQLKBNJ-UHFFFAOYSA-N
XLogP2.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8624897
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 9230909
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 9347734
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(methylamino)benzoate
CID 9289378
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 9333376
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342217
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-methylbut-2-enoate
CID 9290835
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
CID 27890651
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847610
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-yl)benzoate
CID 9490663
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341213
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7749435

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate?
The IUPAC name of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate (CID 9198407) is [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate.
What is the SMILES notation for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate?
The canonical SMILES for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate is Cc1cccc(C)c1NC(=O)CN(C)C(=O)COC(=O)c1cccc(F)c1.
What is the InChIKey of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate?
The InChIKey is HXEBAVGMQLKBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4/c1-13-6-4-7-14(2)19(13)22-17(24)11-23(3)18(25)12-27-20(26)15-8-5-9-16(21)10-15/h4-10H,11-12H2,1-3H3,(H,22,24).
What are the key properties of [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate?
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate has a molecular weight of 372.40 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3-fluorobenzoate is sourced from PubChem (CID 9198407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).