2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide

C18H20N2O4 — CID 2969793

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-2-24-13-9-7-12(8-10-13)19-16(21)11-20-17(22)14-5-3-4-6-15(14)18(20)23/h3-4,7-10,14-15H,2,5-6,11H2,1H3,(H,19,21)
InChIKeySKJFJDUZWFJBIF-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.98
Rot. Bonds5

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

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide (PubChem CID 2969793) 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-(4-ethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
PubChem CID2969793
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide
SMILESCCOc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1
InChIInChI=1S/C18H20N2O4/c1-2-24-13-9-7-12(8-10-13)19-16(21)11-20-17(22)14-5-3-4-6-15(14)18(20)23/h3-4,7-10,14-15H,2,5-6,11H2,1H3,(H,19,21)
InChIKeySKJFJDUZWFJBIF-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

Sembragiline
CID 10246762
Propetamide
CID 68937
1-Ethyl-3-[(4-methoxyphenyl)amino]-4-phenyl-1H-pyrrole-2,5-dione
CID 24768118
2-(1,3-dioxotetrahydro-1H-pyrrolo[1,2-c]imidazol-2(3H)-yl)-N-(4-ethoxyphenyl)acetamide
CID 4270974
N-[4-(benzyloxy)phenyl]-4-(dimethylamino)butanamide
CID 24901610
2-[(3R,4R)-4-benzyl-2-oxo-1-(2-phenylethyl)pyrrolidin-3-yl]-N-(4-methoxyphenyl)acetamide
CID 46902957
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-[2-(3,4-diethoxyanilino)-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 2561217
2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-N-(4-methoxyphenyl)acetamide
CID 2708830
1-[4-[2-(Benzylamino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 2957197
1-(4-Ethoxyphenyl)-3-[(tetrahydro-2-furanylmethyl)amino]-2,5-pyrrolidinedione
CID 3139874
1-(4-ethoxyphenyl)-5-oxo-N-propylpyrrolidine-3-carboxamide
CID 3153845

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide (CID 2969793) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide is CCOc1ccc(NC(=O)CN2C(=O)C3CC=CCC3C2=O)cc1.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide?
The InChIKey is SKJFJDUZWFJBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-2-24-13-9-7-12(8-10-13)19-16(21)11-20-17(22)14-5-3-4-6-15(14)18(20)23/h3-4,7-10,14-15H,2,5-6,11H2,1H3,(H,19,21).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide 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 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(4-ethoxyphenyl)acetamide is sourced from PubChem (CID 2969793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).