methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate

C19H19FN2O4 — CID 113131545

IUPACmethyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)Nc2ccccc2F)C(C)=O)cc1
InChIInChI=1S/C19H19FN2O4/c1-13(23)22(15-9-7-14(8-10-15)19(25)26-2)12-11-18(24)21-17-6-4-3-5-16(17)20/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyGCAMLVXXFJACFC-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.99
Rot. Bonds6

About methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate

methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate (PubChem CID 113131545) has the molecular formula C19H19FN2O4 and a molecular weight of 358.37 g/mol. Its IUPAC name is methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
PubChem CID113131545
Molecular FormulaC19H19FN2O4
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Namemethyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)Nc2ccccc2F)C(C)=O)cc1
InChIInChI=1S/C19H19FN2O4/c1-13(23)22(15-9-7-14(8-10-15)19(25)26-2)12-11-18(24)21-17-6-4-3-5-16(17)20/h3-10H,11-12H2,1-2H3,(H,21,24)
InChIKeyGCAMLVXXFJACFC-UHFFFAOYSA-N
XLogP2.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[N-acetyl-4-(dimethylamino)anilino]-N-(2-fluorophenyl)propanamide
CID 113131770
3-(N-acetyl-2-fluoroanilino)-N-(2-fluorophenyl)propanamide
CID 113126739
methyl 4-[acetyl-[3-(2,5-dimethylanilino)-3-oxopropyl]amino]benzoate
CID 113131529
3-(N-acetyl-2-methoxyanilino)-N-(2-fluorophenyl)propanamide
CID 113128801
3-(N-acetyl-3-chloro-4-methylanilino)-N-(2-fluorophenyl)propanamide
CID 113128049
methyl 4-[acetyl-[3-(4-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131524
ethyl 4-[acetyl-[3-(2,4-difluoroanilino)-3-oxopropyl]amino]benzoate
CID 113133381
3-[N-acetyl-4-(4-methylpiperidin-1-yl)anilino]-N-(2-fluorophenyl)propanamide
CID 113132144
methyl 3-[acetyl-[3-(2-methylanilino)-3-oxopropyl]amino]benzoate
CID 113131393
ethyl 4-[acetyl-[3-oxo-3-(2-propan-2-ylanilino)propyl]amino]benzoate
CID 113133362
methyl 3-[acetyl-[3-(2-methoxyanilino)-3-oxopropyl]amino]benzoate
CID 113131426
3-(N-acetyl-2,4-dimethoxyanilino)-N-(2-fluorophenyl)propanamide
CID 113130144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate (CID 113131545) is methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(N(CCC(=O)Nc2ccccc2F)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is GCAMLVXXFJACFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O4/c1-13(23)22(15-9-7-14(8-10-15)19(25)26-2)12-11-18(24)21-17-6-4-3-5-16(17)20/h3-10H,11-12H2,1-2H3,(H,21,24).
What are the key properties of methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate?
methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 358.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[3-(2-fluoroanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).