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

C18H20N2O4 — CID 6464057

IUPAC3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C18H20N2O4/c1-24-13-6-4-5-12(11-13)19-16(21)9-10-20-17(22)14-7-2-3-8-15(14)18(20)23/h2-6,11,14-15H,7-10H2,1H3,(H,19,21)
InChIKeyXOKWSHSEHQJMBN-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.98
Rot. Bonds5

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

3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide (PubChem CID 6464057) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
PubChem CID6464057
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide
SMILESCOc1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C18H20N2O4/c1-24-13-6-4-5-12(11-13)19-16(21)9-10-20-17(22)14-7-2-3-8-15(14)18(20)23/h2-6,11,14-15H,7-10H2,1H3,(H,19,21)
InChIKeyXOKWSHSEHQJMBN-UHFFFAOYSA-N
XLogP1.98
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.98
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

N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
N-{3-[(3-Methoxyphenyl)-methylamino]propyl}acetamide
CID 24750193
3-(3,5-Dioxo-4-aza-tricyclo[5.2.1.0*2,6*]dec-8-en-4-yl)-N-(4-methoxy-phenyl)-propionamide
CID 694942
N-{3-[3-(acetylamino)phenoxy]propyl}cyclobutanecarboxamide
CID 2810838
1-Ethyl-3-[4-(3-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 2950914
N-(4-fluorophenyl)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2964350
1-(4-ethoxyphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3153845
N-cyclohexyl-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3153910
N-(3-methoxyphenyl)-2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetamide
CID 4306751
3-(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 4827132
N-(3-methoxyphenyl)-2-[methyl-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)amino]acetamide
CID 4880688
1-[1-(3-Methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-piperidin-1-ylpiperidine-4-carboxamide
CID 2937059

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide?
The IUPAC name of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide (CID 6464057) is 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide.
What is the SMILES notation for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide?
The canonical SMILES for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide is COc1cccc(NC(=O)CCN2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide?
The InChIKey is XOKWSHSEHQJMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-24-13-6-4-5-12(11-13)19-16(21)9-10-20-17(22)14-7-2-3-8-15(14)18(20)23/h2-6,11,14-15H,7-10H2,1H3,(H,19,21).
What are the key properties of 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide?
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide has a molecular weight of 328.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methoxyphenyl)propanamide is sourced from PubChem (CID 6464057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).