2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide

C32H29BrN4O3 — CID 126327039

About 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide

2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide (PubChem CID 126327039) has the molecular formula C32H29BrN4O3 and a molecular weight of 597.51 g/mol. Its IUPAC name is 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide
• PubChem CID: 126327039
• Molecular Formula: C32H29BrN4O3
• Molecular Weight: 597.51 g/mol
• Exact Mass: 596.14
• IUPAC Name: 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide
• SMILES: CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccccc2C)ccc2ccccc12
• InChI: InChI=1S/C32H29BrN4O3/c1-3-4-13-30-35-28-16-15-23(33)18-25(28)32(39)37(30)34-19-26-24-11-7-6-10-22(24)14-17-29(26)40-20-31(38)36-27-12-8-5-9-21(27)2/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,36,38)
• InChIKey: DBYSEOBOGXUNKM-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.51
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide (CID 126327039) is 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide is CCCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1c(OCC(=O)Nc2ccccc2C)ccc2ccccc12.

What is the InChIKey of 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide?

The InChIKey is DBYSEOBOGXUNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BrN4O3/c1-3-4-13-30-35-28-16-15-23(33)18-25(28)32(39)37(30)34-19-26-24-11-7-6-10-22(24)14-17-29(26)40-20-31(38)36-27-12-8-5-9-21(27)2/h5-12,14-19H,3-4,13,20H2,1-2H3,(H,36,38).

What are the key properties of 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide?

2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide has a molecular weight of 597.51 g/mol, XLogP of 6.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(6-bromo-2-butyl-4-oxoquinazolin-3-yl)iminomethyl]naphthalen-2-yl]oxy-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126327039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).