methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate

C17H16F2N2O3 — CID 17454893

IUPACmethyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H16F2N2O3/c1-10-3-4-11(17(23)24-2)7-14(10)20-9-16(22)21-15-8-12(18)5-6-13(15)19/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyVBHRLIVLOXSSPX-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.11
Rot. Bonds5

About methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate

methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate (PubChem CID 17454893) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
PubChem CID17454893
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namemethyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
SMILESCOC(=O)c1ccc(C)c(NCC(=O)Nc2cc(F)ccc2F)c1
InChIInChI=1S/C17H16F2N2O3/c1-10-3-4-11(17(23)24-2)7-14(10)20-9-16(22)21-15-8-12(18)5-6-13(15)19/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyVBHRLIVLOXSSPX-UHFFFAOYSA-N
XLogP3.11
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104322
2-(5-chloro-2-methylanilino)-N-(2,5-difluorophenyl)acetamide
CID 37479978
methyl 3-[[2-(3-fluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104465
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105
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
N-(2,5-difluorophenyl)-2-(4-fluoro-2-methoxyanilino)acetamide
CID 34082938
methyl 3-[[2-(4-ethylanilino)-2-oxoethyl]amino]-4-fluorobenzoate
CID 31418743
methyl 4-fluoro-3-[[2-(2-methoxyethylamino)acetyl]amino]benzoate
CID 79281167
methyl 4-fluoro-3-[[2-(2-iodoanilino)-2-oxoethyl]amino]benzoate
CID 31418792
methyl 3-[[2-(2-chloro-4-methylanilino)-2-oxoethyl]amino]-4-methylbenzoate
CID 9104381
methyl 3-[[2-(5-fluoro-2-methylbenzoyl)oxyacetyl]amino]-4-methylbenzoate
CID 17392365

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The IUPAC name of methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate (CID 17454893) is methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate is COC(=O)c1ccc(C)c(NCC(=O)Nc2cc(F)ccc2F)c1.
What is the InChIKey of methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
The InChIKey is VBHRLIVLOXSSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-10-3-4-11(17(23)24-2)7-14(10)20-9-16(22)21-15-8-12(18)5-6-13(15)19/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate?
methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate has a molecular weight of 334.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]-4-methylbenzoate is sourced from PubChem (CID 17454893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).