4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide

C27H25BrClN3O3 — CID 42727890

About 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide

4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (PubChem CID 42727890) has the molecular formula C27H25BrClN3O3 and a molecular weight of 554.87 g/mol. Its IUPAC name is 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 42727890
• Molecular Formula: C27H25BrClN3O3
• Molecular Weight: 554.87 g/mol
• Exact Mass: 553.08
• IUPAC Name: 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(C(=O)c1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C27H25BrClN3O3/c1-18(31(16-5-17-35-2)26(33)19-8-10-20(28)11-9-19)25-30-24-7-4-3-6-23(24)27(34)32(25)22-14-12-21(29)13-15-22/h3-4,6-15,18H,5,16-17H2,1-2H3
• InChIKey: CTWUIFHXMLYBBP-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.87
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide (CID 42727890) is 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is COCCCN(C(=O)c1ccc(Br)cc1)C(C)c1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1.

What is the InChIKey of 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is CTWUIFHXMLYBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrClN3O3/c1-18(31(16-5-17-35-2)26(33)19-8-10-20(28)11-9-19)25-30-24-7-4-3-6-23(24)27(34)32(25)22-14-12-21(29)13-15-22/h3-4,6-15,18H,5,16-17H2,1-2H3.

What are the key properties of 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide?

4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 554.87 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 42727890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).