2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

C30H29BrN4O3 — CID 126321266

About 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126321266) has the molecular formula C30H29BrN4O3 and a molecular weight of 573.49 g/mol. Its IUPAC name is 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126321266
• Molecular Formula: C30H29BrN4O3
• Molecular Weight: 573.49 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1
• InChI: InChI=1S/C30H29BrN4O3/c1-20-8-5-6-13-26(20)33-28(36)19-38-24-12-7-9-21(16-24)18-32-35-29(22-10-3-2-4-11-22)34-27-15-14-23(31)17-25(27)30(35)37/h5-9,12-18,22H,2-4,10-11,19H2,1H3,(H,33,36)
• InChIKey: NHLXUZFJHKPONU-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 85.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.49
LogP ≤ 5	6.41
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-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126321266) is 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)COc1cccc(C=Nn2c(C3CCCCC3)nc3ccc(Br)cc3c2=O)c1.

What is the InChIKey of 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is NHLXUZFJHKPONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O3/c1-20-8-5-6-13-26(20)33-28(36)19-38-24-12-7-9-21(16-24)18-32-35-29(22-10-3-2-4-11-22)34-27-15-14-23(31)17-25(27)30(35)37/h5-9,12-18,22H,2-4,10-11,19H2,1H3,(H,33,36).

What are the key properties of 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 573.49 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(6-bromo-2-cyclohexyl-4-oxoquinazolin-3-yl)iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126321266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).