[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

C26H22N2O6 — CID 35188381

IUPAC[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C26H22N2O6/c1-33-20-6-4-5-18(13-20)14-27-23(29)16-34-26(32)19-11-9-17(10-12-19)15-28-24(30)21-7-2-3-8-22(21)25(28)31/h2-13H,14-16H2,1H3,(H,27,29)
InChIKeyPRFWLHXCUOVUTD-UHFFFAOYSA-N
MW458.47 g/mol
LogP2.96
Rot. Bonds8

About [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (PubChem CID 35188381) has the molecular formula C26H22N2O6 and a molecular weight of 458.47 g/mol. Its IUPAC name is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
PubChem CID35188381
Molecular FormulaC26H22N2O6
Molecular Weight458.47 g/mol
Exact Mass458.15
IUPAC Name[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
SMILESCOc1cccc(CNC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1
InChIInChI=1S/C26H22N2O6/c1-33-20-6-4-5-18(13-20)14-27-23(29)16-34-26(32)19-11-9-17(10-12-19)15-28-24(30)21-7-2-3-8-22(21)25(28)31/h2-13H,14-16H2,1H3,(H,27,29)
InChIKeyPRFWLHXCUOVUTD-UHFFFAOYSA-N
XLogP2.96
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]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

[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] benzoate
CID 7514894
[2-[(3-fluoro-4-methylphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 35189978
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1,3-dioxo-2-prop-2-enylisoindole-5-carboxylate
CID 7738520
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 46543557
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 7776937
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 18141819
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7968009
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 1-phenylpyrazole-4-carboxylate
CID 18122694
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 8875944
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 5-(4-acetylphenyl)furan-2-carboxylate
CID 7727719
[2-[(4-ethylphenyl)methylamino]-2-oxoethyl] 3-methoxybenzoate
CID 46860529
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-(dimethylamino)benzoate
CID 7260858

Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The IUPAC name of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate (CID 35188381) is [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate.
What is the SMILES notation for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The canonical SMILES for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is COc1cccc(CNC(=O)COC(=O)c2ccc(CN3C(=O)c4ccccc4C3=O)cc2)c1.
What is the InChIKey of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
The InChIKey is PRFWLHXCUOVUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O6/c1-33-20-6-4-5-18(13-20)14-27-23(29)16-34-26(32)19-11-9-17(10-12-19)15-28-24(30)21-7-2-3-8-22(21)25(28)31/h2-13H,14-16H2,1H3,(H,27,29).
What are the key properties of [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate?
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate has a molecular weight of 458.47 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate is sourced from PubChem (CID 35188381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).