N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide

C29H24N2O3 — CID 4036482

About N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide (PubChem CID 4036482) has the molecular formula C29H24N2O3 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
• PubChem CID: 4036482
• Molecular Formula: C29H24N2O3
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.18
• IUPAC Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide
• SMILES: Cc1ccc(C(=O)N(CCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2C)cc1
• InChI: InChI=1S/C29H24N2O3/c1-19-13-15-22(16-14-19)27(32)30(25-12-4-3-7-20(25)2)17-18-31-28(33)23-10-5-8-21-9-6-11-24(26(21)23)29(31)34/h3-16H,17-18H2,1-2H3
• InChIKey: UZGYBUJQOHFBNR-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide?

The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide (CID 4036482) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide.

What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide?

The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide is Cc1ccc(C(=O)N(CCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2C)cc1.

What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide?

The InChIKey is UZGYBUJQOHFBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N2O3/c1-19-13-15-22(16-14-19)27(32)30(25-12-4-3-7-20(25)2)17-18-31-28(33)23-10-5-8-21-9-6-11-24(26(21)23)29(31)34/h3-16H,17-18H2,1-2H3.

What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide?

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide has a molecular weight of 448.52 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-4-methyl-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 4036482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).