methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate

C17H17FN2O3 — CID 109041347

IUPACmethyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c1-23-17(22)14-7-2-3-8-15(14)19-10-9-16(21)20-13-6-4-5-12(18)11-13/h2-8,11,19H,9-10H2,1H3,(H,20,21)
InChIKeyBLORSFQKWQSLAU-UHFFFAOYSA-N
MW316.33 g/mol
LogP3.05
Rot. Bonds6

About methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate

methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109041347) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate
PubChem CID109041347
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Namemethyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NCCC(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H17FN2O3/c1-23-17(22)14-7-2-3-8-15(14)19-10-9-16(21)20-13-6-4-5-12(18)11-13/h2-8,11,19H,9-10H2,1H3,(H,20,21)
InChIKeyBLORSFQKWQSLAU-UHFFFAOYSA-N
XLogP3.05
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]amino]benzoate
CID 109040725
ethyl 2-[3-(3-fluoroanilino)propanoylamino]benzoate
CID 109042084
methyl 2-[[3-(3-chloro-4-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 109038974
3-(2,4-difluoroanilino)-N-(3-fluorophenyl)propanamide
CID 109042035
N-(3-fluorophenyl)-3-(4-methylanilino)propanamide
CID 109034497
3-(4-acetamidoanilino)-N-(3-fluorophenyl)propanamide
CID 109041254
3-(3-fluoroanilino)-N-(4-methoxyphenyl)propanamide
CID 109039637
methyl 2-[[3-(2-tert-butylanilino)-3-oxopropyl]amino]benzoate
CID 109037275
methyl 2-[[3-(2-ethoxycarbonylanilino)-3-oxopropyl]amino]benzoate
CID 109041371
3-(4-bromo-2-methylanilino)-N-(3-fluorophenyl)propanamide
CID 109042029
methyl 2-[3-(2-chloroanilino)propanoylamino]benzoate
CID 109037899
methyl 2-[3-(2-bromoanilino)propanoylamino]benzoate
CID 109041303

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate (CID 109041347) is methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccccc1NCCC(=O)Nc1cccc(F)c1.
What is the InChIKey of methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is BLORSFQKWQSLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-23-17(22)14-7-2-3-8-15(14)19-10-9-16(21)20-13-6-4-5-12(18)11-13/h2-8,11,19H,9-10H2,1H3,(H,20,21).
What are the key properties of methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate?
methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 316.33 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(3-fluoroanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109041347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).