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

C19H22N2O3 — CID 6463056

IUPAC4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C19H22N2O3/c1-13-6-4-7-14(12-13)20-17(22)10-5-11-21-18(23)15-8-2-3-9-16(15)19(21)24/h2-4,6-7,12,15-16H,5,8-11H2,1H3,(H,20,22)
InChIKeySLOGRGBJKDQVOV-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.66
Rot. Bonds5

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

4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide (PubChem CID 6463056) 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-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide
PubChem CID6463056
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide
SMILESCc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1
InChIInChI=1S/C19H22N2O3/c1-13-6-4-7-14(12-13)20-17(22)10-5-11-21-18(23)15-8-2-3-9-16(15)19(21)24/h2-4,6-7,12,15-16H,5,8-11H2,1H3,(H,20,22)
InChIKeySLOGRGBJKDQVOV-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-(3-methylphenyl)butanamide?
The IUPAC name of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide (CID 6463056) is 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide.
What is the SMILES notation for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide?
The canonical SMILES for 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide is Cc1cccc(NC(=O)CCCN2C(=O)C3CC=CCC3C2=O)c1.
What is the InChIKey of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide?
The InChIKey is SLOGRGBJKDQVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-6-4-7-14(12-13)20-17(22)10-5-11-21-18(23)15-8-2-3-9-16(15)19(21)24/h2-4,6-7,12,15-16H,5,8-11H2,1H3,(H,20,22).
What are the key properties of 4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-methylphenyl)butanamide?
4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(3-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-(3-methylphenyl)butanamide is sourced from PubChem (CID 6463056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).