4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide

C34H41N3O4 — CID 3962561

About 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide

4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide (PubChem CID 3962561) has the molecular formula C34H41N3O4 and a molecular weight of 555.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 3962561
• Molecular Formula: C34H41N3O4
• Molecular Weight: 555.72 g/mol
• Exact Mass: 555.31
• IUPAC Name: 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide
• SMILES: CCOc1ccc(-n2c(C(CC)N(CCCOC)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C34H41N3O4/c1-7-30(36(22-11-23-40-6)32(38)24-14-16-25(17-15-24)34(3,4)5)31-35-29-13-10-9-12-28(29)33(39)37(31)26-18-20-27(21-19-26)41-8-2/h9-10,12-21,30H,7-8,11,22-23H2,1-6H3
• InChIKey: HAVHHHJWNNKFQS-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.72
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide (CID 3962561) is 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide is CCOc1ccc(-n2c(C(CC)N(CCCOC)C(=O)c3ccc(C(C)(C)C)cc3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is HAVHHHJWNNKFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4/c1-7-30(36(22-11-23-40-6)32(38)24-14-16-25(17-15-24)34(3,4)5)31-35-29-13-10-9-12-28(29)33(39)37(31)26-18-20-27(21-19-26)41-8-2/h9-10,12-21,30H,7-8,11,22-23H2,1-6H3.

What are the key properties of 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide?

4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 555.72 g/mol, XLogP of 6.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 3962561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).