N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide

C30H26N2O3 — CID 4036484

About N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide (PubChem CID 4036484) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide
• PubChem CID: 4036484
• Molecular Formula: C30H26N2O3
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.19
• IUPAC Name: N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide
• SMILES: Cc1cc(C)cc(C(=O)N(CCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2C)c1
• InChI: InChI=1S/C30H26N2O3/c1-19-16-20(2)18-23(17-19)28(33)31(26-13-5-4-8-21(26)3)14-15-32-29(34)24-11-6-9-22-10-7-12-25(27(22)24)30(32)35/h4-13,16-18H,14-15H2,1-3H3
• InChIKey: MRUNOBGJXPCEHQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.71
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]-3,5-dimethyl-N-(2-methylphenyl)benzamide?

The IUPAC name of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide (CID 4036484) is N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide.

What is the SMILES notation for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide?

The canonical SMILES for N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide is Cc1cc(C)cc(C(=O)N(CCN2C(=O)c3cccc4cccc(c34)C2=O)c2ccccc2C)c1.

What is the InChIKey of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide?

The InChIKey is MRUNOBGJXPCEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O3/c1-19-16-20(2)18-23(17-19)28(33)31(26-13-5-4-8-21(26)3)14-15-32-29(34)24-11-6-9-22-10-7-12-25(27(22)24)30(32)35/h4-13,16-18H,14-15H2,1-3H3.

What are the key properties of N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide?

N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-3,5-dimethyl-N-(2-methylphenyl)benzamide has a molecular weight of 462.55 g/mol, XLogP of 5.71, 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]-3,5-dimethyl-N-(2-methylphenyl)benzamide is sourced from PubChem (CID 4036484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).