N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide

C27H27BrN2O3 — CID 3930711

About N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide (PubChem CID 3930711) has the molecular formula C27H27BrN2O3 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide
• PubChem CID: 3930711
• Molecular Formula: C27H27BrN2O3
• Molecular Weight: 507.43 g/mol
• Exact Mass: 506.12
• IUPAC Name: N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide
• SMILES: Cc1ccc(N(CCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)C(=O)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C27H27BrN2O3/c1-16-9-12-22(17(2)15-16)29(26(33)27(3,4)5)13-14-30-24(31)19-8-6-7-18-21(28)11-10-20(23(18)19)25(30)32/h6-12,15H,13-14H2,1-5H3
• InChIKey: UCTRBBIYYOEGJP-UHFFFAOYSA-N
• XLogP: 5.89
• TPSA: 57.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.43
LogP ≤ 5	5.89
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-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide?

The IUPAC name of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide (CID 3930711) is N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide.

What is the SMILES notation for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide?

The canonical SMILES for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide is Cc1ccc(N(CCN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)C(=O)C(C)(C)C)c(C)c1.

What is the InChIKey of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide?

The InChIKey is UCTRBBIYYOEGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrN2O3/c1-16-9-12-22(17(2)15-16)29(26(33)27(3,4)5)13-14-30-24(31)19-8-6-7-18-21(28)11-10-20(23(18)19)25(30)32/h6-12,15H,13-14H2,1-5H3.

What are the key properties of N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide?

N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide has a molecular weight of 507.43 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2,4-dimethylphenyl)-2,2-dimethylpropanamide is sourced from PubChem (CID 3930711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).