4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide

C36H45N3O2 — CID 42719772

About 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide

4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide (PubChem CID 42719772) has the molecular formula C36H45N3O2 and a molecular weight of 551.78 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
• PubChem CID: 42719772
• Molecular Formula: C36H45N3O2
• Molecular Weight: 551.78 g/mol
• Exact Mass: 551.35
• IUPAC Name: 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide
• SMILES: CCCCCCN(C(=O)c1ccc(C(C)(C)C)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1
• InChI: InChI=1S/C36H45N3O2/c1-8-10-11-14-23-38(34(40)27-18-20-28(21-19-27)36(5,6)7)32(9-2)33-37-31-16-13-12-15-30(31)35(41)39(33)29-22-17-25(3)26(4)24-29/h12-13,15-22,24,32H,8-11,14,23H2,1-7H3
• InChIKey: TYFVIQPQBKKQRZ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 55.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.78
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide?

The IUPAC name of 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide (CID 42719772) is 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide is CCCCCCN(C(=O)c1ccc(C(C)(C)C)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(C)c(C)c1.

What is the InChIKey of 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide?

The InChIKey is TYFVIQPQBKKQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N3O2/c1-8-10-11-14-23-38(34(40)27-18-20-28(21-19-27)36(5,6)7)32(9-2)33-37-31-16-13-12-15-30(31)35(41)39(33)29-22-17-25(3)26(4)24-29/h12-13,15-22,24,32H,8-11,14,23H2,1-7H3.

What are the key properties of 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide?

4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide has a molecular weight of 551.78 g/mol, XLogP of 8.47, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]propyl]-N-hexylbenzamide is sourced from PubChem (CID 42719772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).