4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide

C19H22N2O3 — CID 6464187

IUPAC4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide
SMILESCc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H22N2O3/c1-13-7-2-5-10-16(13)20-17(22)11-6-12-21-18(23)14-8-3-4-9-15(14)19(21)24/h2-5,7,10,14-15H,6,8-9,11-12H2,1H3,(H,20,22)
InChIKeyOOWLATBGBPVOEG-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.66
Rot. Bonds5

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

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide (PubChem CID 6464187) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide
PubChem CID6464187
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide
SMILESCc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C19H22N2O3/c1-13-7-2-5-10-16(13)20-17(22)11-6-12-21-18(23)14-8-3-4-9-15(14)19(21)24/h2-5,7,10,14-15H,6,8-9,11-12H2,1H3,(H,20,22)
InChIKeyOOWLATBGBPVOEG-UHFFFAOYSA-N
XLogP2.66
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.66
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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide (CID 6464187) is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide is Cc1ccccc1NC(=O)CCCN1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide?
The InChIKey is OOWLATBGBPVOEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-7-2-5-10-16(13)20-17(22)11-6-12-21-18(23)14-8-3-4-9-15(14)19(21)24/h2-5,7,10,14-15H,6,8-9,11-12H2,1H3,(H,20,22).
What are the key properties of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide?
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2-methylphenyl)butanamide has a molecular weight of 326.40 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 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-methylphenyl)butanamide is sourced from PubChem (CID 6464187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).