ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate

C19H20FN3O4 — CID 31767371

IUPACethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CNc1ccc(F)c(NC(C)=O)c1
InChIInChI=1S/C19H20FN3O4/c1-3-27-19(26)14-6-4-5-7-16(14)23-18(25)11-21-13-8-9-15(20)17(10-13)22-12(2)24/h4-10,21H,3,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPCPJXYCQKRWDAR-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.01
Rot. Bonds7

About ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate

ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate (PubChem CID 31767371) has the molecular formula C19H20FN3O4 and a molecular weight of 373.38 g/mol. Its IUPAC name is ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate
PubChem CID31767371
Molecular FormulaC19H20FN3O4
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Nameethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CNc1ccc(F)c(NC(C)=O)c1
InChIInChI=1S/C19H20FN3O4/c1-3-27-19(26)14-6-4-5-7-16(14)23-18(25)11-21-13-8-9-15(20)17(10-13)22-12(2)24/h4-10,21H,3,11H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyPCPJXYCQKRWDAR-UHFFFAOYSA-N
XLogP3.01
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[2-(2-fluoroanilino)acetyl]amino]benzoate
CID 18929196
ethyl 2-[[2-(4-chloro-2-fluoroanilino)acetyl]amino]benzoate
CID 9099668
ethyl 2-[[2-[3-(trifluoromethyl)anilino]acetyl]amino]benzoate
CID 9082931
ethyl 2-[[2-(4-chloro-2-methylanilino)acetyl]amino]benzoate
CID 26507234
ethyl 2-[3-(3,4-dimethylanilino)propanoylamino]benzoate
CID 109035585
ethyl 2-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]amino]benzoate
CID 109010102
ethyl 2-[[2-(3-cyanoanilino)acetyl]amino]benzoate
CID 26438599
ethyl 2-[3-(3-fluoroanilino)propanoylamino]benzoate
CID 109042084
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620033
ethyl 2-(propanoylamino)benzoate
CID 4190428
2-(3-acetamido-4-fluoroanilino)-N-(4-bromophenyl)acetamide
CID 31766622
methyl 2-[[2-(2,5-difluoroanilino)-2-oxoethyl]amino]benzoate
CID 37472105

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate (CID 31767371) is ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)CNc1ccc(F)c(NC(C)=O)c1.
What is the InChIKey of ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate?
The InChIKey is PCPJXYCQKRWDAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O4/c1-3-27-19(26)14-6-4-5-7-16(14)23-18(25)11-21-13-8-9-15(20)17(10-13)22-12(2)24/h4-10,21H,3,11H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate?
ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate has a molecular weight of 373.38 g/mol, XLogP of 3.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-acetamido-4-fluoroanilino)acetyl]amino]benzoate is sourced from PubChem (CID 31767371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).