methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate

C13H16F2N2O3 — CID 79838074

IUPACmethyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CNc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C13H16F2N2O3/c1-3-6-16-10(18)7-17-9-5-4-8(13(19)20-2)11(14)12(9)15/h4-5,17H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyXYUOODXUBHZWQX-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.69
Rot. Bonds6

About methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate

methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate (PubChem CID 79838074) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
PubChem CID79838074
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Namemethyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
SMILESCCCNC(=O)CNc1ccc(C(=O)OC)c(F)c1F
InChIInChI=1S/C13H16F2N2O3/c1-3-6-16-10(18)7-17-9-5-4-8(13(19)20-2)11(14)12(9)15/h4-5,17H,3,6-7H2,1-2H3,(H,16,18)
InChIKeyXYUOODXUBHZWQX-UHFFFAOYSA-N
XLogP1.69
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(2-carbamoyloxyethylamino)-2,3-difluorobenzoate
CID 83205058
methyl 2,3-difluoro-4-(2-propan-2-yloxyethylamino)benzoate
CID 104762460
3-(4-carbamothioyl-2,3-difluoroanilino)-N-propylpropanamide
CID 107934848
methyl 2,3-difluoro-4-[2-(methylsulfamoyl)ethylamino]benzoate
CID 106337575
methyl 2,3-difluoro-4-[(2-methyl-2-methylsulfonylpropyl)amino]benzoate
CID 79835114
methyl 2,3-difluoro-4-[(5-hydroxy-4-methylpentyl)amino]benzoate
CID 106162114
N-[2-(dimethylamino)ethyl]-2-(2,3,4-trifluoroanilino)acetamide
CID 108994740
methyl 2,3-difluoro-4-(5-methylhexylamino)benzoate
CID 115326260
N-propyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108940771
methyl 2,3-difluoro-4-(pentan-2-ylamino)benzoate
CID 79837973
methyl 4-chloro-3-[[2-oxo-2-(propylamino)ethyl]amino]benzoate
CID 108992829
methyl 2,3-difluoro-4-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzoate
CID 115455150

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The IUPAC name of methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate (CID 79838074) is methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate.
What is the SMILES notation for methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The canonical SMILES for methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate is CCCNC(=O)CNc1ccc(C(=O)OC)c(F)c1F.
What is the InChIKey of methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
The InChIKey is XYUOODXUBHZWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-6-16-10(18)7-17-9-5-4-8(13(19)20-2)11(14)12(9)15/h4-5,17H,3,6-7H2,1-2H3,(H,16,18).
What are the key properties of methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate?
methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate has a molecular weight of 286.28 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-difluoro-4-[[2-oxo-2-(propylamino)ethyl]amino]benzoate is sourced from PubChem (CID 79838074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).