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

C17H16F2N2O3 — CID 34075159

IUPACmethyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H16F2N2O3/c1-10-12(17(23)24-2)4-3-5-15(10)20-9-16(22)21-11-6-7-13(18)14(19)8-11/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyGLAOLUYIAFFBOI-UHFFFAOYSA-N
MW334.32 g/mol
LogP3.11
Rot. Bonds5

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

methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate (PubChem CID 34075159) has the molecular formula C17H16F2N2O3 and a molecular weight of 334.32 g/mol. Its IUPAC name is methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
PubChem CID34075159
Molecular FormulaC17H16F2N2O3
Molecular Weight334.32 g/mol
Exact Mass334.11
IUPAC Namemethyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NCC(=O)Nc2ccc(F)c(F)c2)c1C
InChIInChI=1S/C17H16F2N2O3/c1-10-12(17(23)24-2)4-3-5-15(10)20-9-16(22)21-11-6-7-13(18)14(19)8-11/h3-8,20H,9H2,1-2H3,(H,21,22)
InChIKeyGLAOLUYIAFFBOI-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 2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471968
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471922
methyl 3-[[2-(2-bromoanilino)-2-oxoethyl]amino]-2-methylbenzoate
CID 34075251
methyl 2-[(3,4-difluorophenyl)carbamoylamino]benzoate
CID 108992340
methyl 2-[[2-(3,4-difluoroanilino)-2-oxoacetyl]amino]benzoate
CID 108987505
methyl 2-[[2-(2,6-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37471980
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105
methyl 3-[[2-[2-(difluoromethoxy)anilino]-2-oxoethyl]amino]-2-methylbenzoate
CID 34075412
2-(3,4-difluoroanilino)-N-(3-ethylphenyl)acetamide
CID 112799800
2-(5-chloro-2-methylanilino)-N-(3,4-difluorophenyl)acetamide
CID 9102939
methyl 3-[[3-(3,4-difluoroanilino)-3-oxopropanoyl]amino]benzoate
CID 108956359
methyl 2-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]amino]-4,5-dimethoxybenzoate
CID 9104065

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate (CID 34075159) is methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NCC(=O)Nc2ccc(F)c(F)c2)c1C.
What is the InChIKey of methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate?
The InChIKey is GLAOLUYIAFFBOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O3/c1-10-12(17(23)24-2)4-3-5-15(10)20-9-16(22)21-11-6-7-13(18)14(19)8-11/h3-8,20H,9H2,1-2H3,(H,21,22).
What are the key properties of methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate?
methyl 3-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-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-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-methylbenzoate is sourced from PubChem (CID 34075159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).