N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide

C32H35N3O4 — CID 42719198

About N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide

N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 42719198) has the molecular formula C32H35N3O4 and a molecular weight of 525.65 g/mol. Its IUPAC name is N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

• Compound Name: N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
• PubChem CID: 42719198
• Molecular Formula: C32H35N3O4
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.26
• IUPAC Name: N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide
• SMILES: CCCCCCN(C(=O)c1ccc2c(c1)OCO2)C(CC)c1nc2ccccc2c(=O)n1-c1cccc(C)c1
• InChI: InChI=1S/C32H35N3O4/c1-4-6-7-10-18-34(31(36)23-16-17-28-29(20-23)39-21-38-28)27(5-2)30-33-26-15-9-8-14-25(26)32(37)35(30)24-13-11-12-22(3)19-24/h8-9,11-17,19-20,27H,4-7,10,18,21H2,1-3H3
• InChIKey: HSUHUEAZDYXSNR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	6.60
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 N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?

The IUPAC name of N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide (CID 42719198) is N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide.

What is the SMILES notation for N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?

The canonical SMILES for N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide is CCCCCCN(C(=O)c1ccc2c(c1)OCO2)C(CC)c1nc2ccccc2c(=O)n1-c1cccc(C)c1.

What is the InChIKey of N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?

The InChIKey is HSUHUEAZDYXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O4/c1-4-6-7-10-18-34(31(36)23-16-17-28-29(20-23)39-21-38-28)27(5-2)30-33-26-15-9-8-14-25(26)32(37)35(30)24-13-11-12-22(3)19-24/h8-9,11-17,19-20,27H,4-7,10,18,21H2,1-3H3.

What are the key properties of N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide?

N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 525.65 g/mol, XLogP of 6.60, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hexyl-N-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]propyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 42719198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).