4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide

C22H20N2O4 — CID 43859477

IUPAC4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C22H20N2O4/c1-28-19-9-5-4-8-18(19)23-20(25)14-10-12-15(13-11-14)24-21(26)16-6-2-3-7-17(16)22(24)27/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,25)
InChIKeyGSCZLSGXCNPYOD-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.40
Rot. Bonds4

About 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide (PubChem CID 43859477) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
PubChem CID43859477
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C22H20N2O4/c1-28-19-9-5-4-8-18(19)23-20(25)14-10-12-15(13-11-14)24-21(26)16-6-2-3-7-17(16)22(24)27/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,25)
InChIKeyGSCZLSGXCNPYOD-UHFFFAOYSA-N
XLogP3.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-fluorophenyl)benzamide
CID 43859499
2-[[4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoyl]amino]benzoic acid
CID 1217042
4-[(3aR,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 11947039
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dimethoxyphenyl)benzamide
CID 2185501
N-(2-methoxyphenyl)-2-[4-[(2-methoxyphenyl)carbamoyl]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 1117009
N-(2,4-dimethoxyphenyl)-4-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzamide
CID 3866755
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methylphenyl)benzamide
CID 1217053
4-[(3aS,4S,7aR)-4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 11947098
N-(3-chlorophenyl)-4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)benzamide
CID 43859493
N-(2-methoxyphenyl)-4-sulfanylbenzamide
CID 107019826
4-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-ethylphenyl)benzamide
CID 51580623
N-[4-[3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoylamino]-2,5-dimethoxyphenyl]benzamide
CID 51512088

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide (CID 43859477) is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(N2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide?
The InChIKey is GSCZLSGXCNPYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-28-19-9-5-4-8-18(19)23-20(25)14-10-12-15(13-11-14)24-21(26)16-6-2-3-7-17(16)22(24)27/h2-5,8-13,16-17H,6-7H2,1H3,(H,23,25).
What are the key properties of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide?
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide has a molecular weight of 376.41 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 43859477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).