methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate

C17H17FN2O3 — CID 9104465

IUPACmethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN2O3/c1-11-6-7-12(17(22)23-2)8-15(11)19-10-16(21)20-14-5-3-4-13(18)9-14/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyGOSYCVVZHVOUKL-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.97
Rot. Bonds5

About methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate

methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate (PubChem CID 9104465) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
PubChem CID9104465
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2cccc(F)c2)c1
InChIInChI=1S/C17H17FN2O3/c1-11-6-7-12(17(22)23-2)8-15(11)19-10-16(21)20-14-5-3-4-13(18)9-14/h3-9,19H,10H2,1-2H3,(H,20,21)
InChIKeyGOSYCVVZHVOUKL-UHFFFAOYSA-N
XLogP2.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17454893
methyl 4-[[2-(3-ethylanilino)-2-oxoethyl]amino]-3-methylbenzoate
CID 24662266
N-(3,4-dimethylphenyl)-2-(3-fluoroanilino)acetamide
CID 9098883
methyl 3-[[2-(2-methoxyanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 17425229
methyl 3-[[2-[[(1R)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl]amino]-4-methylbenzoate
CID 32901512
2-(4-chloro-2-methylanilino)-N-(3-fluorophenyl)acetamide
CID 26507132
methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
[2-(3-fluoroanilino)-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9386670
methyl 3-[[2-(4-ethylanilino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 31418743
methyl 3-[[2-(2,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 36586894
methyl 4-[(3-fluorophenyl)carbamoyl]benzoate
CID 9412634
2-(5-fluoro-2-methylanilino)-N-(4-fluorophenyl)acetamide
CID 9099732

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate (CID 9104465) is methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCC(=O)Nc2cccc(F)c2)c1.
What is the InChIKey of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The InChIKey is GOSYCVVZHVOUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-11-6-7-12(17(22)23-2)8-15(11)19-10-16(21)20-14-5-3-4-13(18)9-14/h3-9,19H,10H2,1-2H3,(H,20,21).
What are the key properties of methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate has a molecular weight of 316.33 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate is sourced from PubChem (CID 9104465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).