[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

C26H21N3O6 — CID 31280759

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C26H21N3O6/c1-16(30)27-19-8-10-20(11-9-19)28-23(31)15-35-26(34)18-7-12-21-22(13-18)25(33)29(24(21)32)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,30)(H,28,31)
InChIKeySNHUUZBFJBDLOD-UHFFFAOYSA-N
MW471.47 g/mol
LogP3.24
Rot. Bonds7

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31280759) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID31280759
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1
InChIInChI=1S/C26H21N3O6/c1-16(30)27-19-8-10-20(11-9-19)28-23(31)15-35-26(34)18-7-12-21-22(13-18)25(33)29(24(21)32)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,30)(H,28,31)
InChIKeySNHUUZBFJBDLOD-UHFFFAOYSA-N
XLogP3.24
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate 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

[2-oxo-2-(4-phenoxyanilino)ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 44637901
[2-(methylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198481
[2-(2,6-diethylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31198468
[2-(2-methylsulfanylanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4789818
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489583
[2-(cyclopropylamino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 2489761
[2-(4-methylanilino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490989
(1,3-dioxoisoindol-2-yl)methyl 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 4020226
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[2-(4-methylanilino)-2-oxoethoxy]-1-oxo-3-phenylpropan-2-yl]-1,3-dioxoisoindole-5-carboxylate
CID 3642268
[2-(4-methylsulfonylanilino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 55468463
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 55378773
[2-(3,4-difluoroanilino)-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35165518

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate (CID 31280759) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SNHUUZBFJBDLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-16(30)27-19-8-10-20(11-9-19)28-23(31)15-35-26(34)18-7-12-21-22(13-18)25(33)29(24(21)32)14-17-5-3-2-4-6-17/h2-13H,14-15H2,1H3,(H,27,30)(H,28,31).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 471.47 g/mol, XLogP of 3.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31280759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).