3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide

C19H22N2O3 — CID 7987430

IUPAC3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C19H22N2O3/c1-12-7-8-13(2)16(11-12)20-17(22)9-10-21-18(23)14-5-3-4-6-15(14)19(21)24/h3-4,7-8,11,14-15H,5-6,9-10H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyUYVXZMOFVXGMKR-GJZGRUSLSA-N
MW326.40 g/mol
LogP2.58
Rot. Bonds4

About 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide

3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide (PubChem CID 7987430) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
PubChem CID7987430
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide
SMILESCc1ccc(C)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1
InChIInChI=1S/C19H22N2O3/c1-12-7-8-13(2)16(11-12)20-17(22)9-10-21-18(23)14-5-3-4-6-15(14)19(21)24/h3-4,7-8,11,14-15H,5-6,9-10H2,1-2H3,(H,20,22)/t14-,15-/m0/s1
InChIKeyUYVXZMOFVXGMKR-GJZGRUSLSA-N
XLogP2.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-fluoro-2-methylphenyl)propanamide
CID 2641193
3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dimethylphenyl)propanamide
CID 7733058
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)propanamide
CID 51512136
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,5-dimethylphenyl)propanamide
CID 8815572
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351296
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetamidophenyl)propanamide
CID 8815834
N-[4-(2,4-dimethylphenyl)sulfanylphenyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42994963
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-acetylphenyl)propanamide
CID 9120134
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-propan-2-ylphenyl)propanamide
CID 7768880
3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-[5-[(2-methoxyphenyl)sulfamoyl]-2-methylphenyl]propanamide
CID 42908994
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,4-dichlorophenyl)propanamide
CID 8815690
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanamide
CID 42906327

Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide?
The IUPAC name of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide (CID 7987430) is 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide.
What is the SMILES notation for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide?
The canonical SMILES for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide is Cc1ccc(C)c(NC(=O)CCN2C(=O)[C@H]3CC=CC[C@@H]3C2=O)c1.
What is the InChIKey of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide?
The InChIKey is UYVXZMOFVXGMKR-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-12-7-8-13(2)16(11-12)20-17(22)9-10-21-18(23)14-5-3-4-6-15(14)19(21)24/h3-4,7-8,11,14-15H,5-6,9-10H2,1-2H3,(H,20,22)/t14-,15-/m0/s1.
What are the key properties of 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide?
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide has a molecular weight of 326.40 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-dimethylphenyl)propanamide is sourced from PubChem (CID 7987430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).