2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide

C18H20N2O4 — CID 4800373

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H20N2O4/c1-11-7-8-15(24-2)14(9-11)19-16(21)10-20-17(22)12-5-3-4-6-13(12)18(20)23/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,19,21)
InChIKeyRJAZHXSHWAACSA-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.89
Rot. Bonds4

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide (PubChem CID 4800373) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide
PubChem CID4800373
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide
SMILESCOc1ccc(C)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C18H20N2O4/c1-11-7-8-15(24-2)14(9-11)19-16(21)10-20-17(22)12-5-3-4-6-13(12)18(20)23/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,19,21)
InChIKeyRJAZHXSHWAACSA-UHFFFAOYSA-N
XLogP1.89
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.89
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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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide (CID 4800373) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide is COc1ccc(C)cc1NC(=O)CN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
The InChIKey is RJAZHXSHWAACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-11-7-8-15(24-2)14(9-11)19-16(21)10-20-17(22)12-5-3-4-6-13(12)18(20)23/h3-4,7-9,12-13H,5-6,10H2,1-2H3,(H,19,21).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide has a molecular weight of 328.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methoxy-5-methylphenyl)acetamide is sourced from PubChem (CID 4800373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).