ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

C20H18N2O5 — CID 989237

IUPACethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5/c1-2-27-20(26)15-9-5-6-10-16(15)21-17(23)11-12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-10H,2,11-12H2,1H3,(H,21,23)
InChIKeyAHOFADQSCCHIRX-UHFFFAOYSA-N
MW366.37 g/mol
LogP2.49
Rot. Bonds6

About ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate

ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (PubChem CID 989237) has the molecular formula C20H18N2O5 and a molecular weight of 366.37 g/mol. Its IUPAC name is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
PubChem CID989237
Molecular FormulaC20H18N2O5
Molecular Weight366.37 g/mol
Exact Mass366.12
IUPAC Nameethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O5/c1-2-27-20(26)15-9-5-6-10-16(15)21-17(23)11-12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-10H,2,11-12H2,1H3,(H,21,23)
InChIKeyAHOFADQSCCHIRX-UHFFFAOYSA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]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

Methyl 2-{[(1-cyclohexyl-5-oxo-3-pyrrolidinyl)carbonyl]amino}benzoate
CID 2856288
Methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
CID 823524
Methyl 2-(3-phenylpropanoylamino)benzoate
CID 903133
N-(o-Carboxyphenyl)-2-oxo-1-phenyl-4-pyrrolidinecarboxamide
CID 217791
3-Acetamidophthalic Anhydride
CID 226121
[1-(2,3-Dihydroindol-1-yl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 16392702
(2S)-N-(2-ethylphenyl)-5-oxo-1-(3-oxo-1,3-dihydroisobenzofuran-1-yl)pyrrolidine-2-carboxamide
CID 16399068
Methyl 2-{[3-(isobutyrylamino)benzoyl]amino}benzoate
CID 890938
2-{[(2-benzyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoic acid
CID 1316238
Dimethyl 2,2'-(malonylbis(azanediyl))dibenzoate
CID 1878977
methyl 3-{[(2-tert-butyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)carbonyl]amino}benzoate
CID 1359438
2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid benzyl ester
CID 10468909

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate (CID 989237) is ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
The InChIKey is AHOFADQSCCHIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5/c1-2-27-20(26)15-9-5-6-10-16(15)21-17(23)11-12-22-18(24)13-7-3-4-8-14(13)19(22)25/h3-10H,2,11-12H2,1H3,(H,21,23).
What are the key properties of ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate?
ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate has a molecular weight of 366.37 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]benzoate is sourced from PubChem (CID 989237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).