methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate

C18H18N2O4 — CID 26506872

IUPACmethyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-12(21)14-4-3-5-16(10-14)20-17(22)11-19-15-8-6-13(7-9-15)18(23)24-2/h3-10,19H,11H2,1-2H3,(H,20,22)
InChIKeyOLFQAZIEZQGLAV-UHFFFAOYSA-N
MW326.35 g/mol
LogP2.73
Rot. Bonds6

About methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate

methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate (PubChem CID 26506872) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
PubChem CID26506872
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Namemethyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCC(=O)Nc2cccc(C(C)=O)c2)cc1
InChIInChI=1S/C18H18N2O4/c1-12(21)14-4-3-5-16(10-14)20-17(22)11-19-15-8-6-13(7-9-15)18(23)24-2/h3-10,19H,11H2,1-2H3,(H,20,22)
InChIKeyOLFQAZIEZQGLAV-UHFFFAOYSA-N
XLogP2.73
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 33159218
methyl 4-[[2-[3-(2-methoxyethylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817106
N-(3-acetylphenyl)-2-(4-chloroanilino)acetamide
CID 26506544
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
methyl 3-[[2-(4-carbamoylanilino)-2-oxoethyl]amino]benzoate
CID 36587024
methyl 4-[[2-[3-(benzylcarbamoyl)anilino]-2-oxoethyl]amino]benzoate
CID 54817135
N-(3-acetylphenyl)-2-(4-phenoxyanilino)acetamide
CID 109009860
N-(3-acetylphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009580
methyl 4-[[2-[3-(propan-2-ylcarbamoyl)anilino]acetyl]amino]benzoate
CID 54833405
methyl 4-[[2-[3-(2-methoxyethoxy)anilino]-2-oxoethyl]amino]benzoate
CID 54817060
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-(3-butan-2-yloxyanilino)-2-oxoethyl]amino]benzoate
CID 54817038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate (CID 26506872) is methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate is COC(=O)c1ccc(NCC(=O)Nc2cccc(C(C)=O)c2)cc1.
What is the InChIKey of methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
The InChIKey is OLFQAZIEZQGLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-12(21)14-4-3-5-16(10-14)20-17(22)11-19-15-8-6-13(7-9-15)18(23)24-2/h3-10,19H,11H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate?
methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate has a molecular weight of 326.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3-acetylanilino)-2-oxoethyl]amino]benzoate is sourced from PubChem (CID 26506872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).