N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide

C29H39N3O4 — CID 42728547

About N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide (PubChem CID 42728547) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide.

Molecular Properties

• Compound Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
• PubChem CID: 42728547
• Molecular Formula: C29H39N3O4
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.29
• IUPAC Name: N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide
• SMILES: CCOc1ccc(-n2c(C(CC)N(CCCOC)C(=O)CC(C)(C)C)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C29H39N3O4/c1-7-25(31(18-11-19-35-6)26(33)20-29(3,4)5)27-30-24-13-10-9-12-23(24)28(34)32(27)21-14-16-22(17-15-21)36-8-2/h9-10,12-17,25H,7-8,11,18-20H2,1-6H3
• InChIKey: ZAMWDKQRRNLZEQ-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	5.54
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-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide?

The IUPAC name of N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide (CID 42728547) is N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide.

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

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

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

The InChIKey is ZAMWDKQRRNLZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-7-25(31(18-11-19-35-6)26(33)20-29(3,4)5)27-30-24-13-10-9-12-23(24)28(34)32(27)21-14-16-22(17-15-21)36-8-2/h9-10,12-17,25H,7-8,11,18-20H2,1-6H3.

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

N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide has a molecular weight of 493.65 g/mol, XLogP of 5.54, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-N-(3-methoxypropyl)-3,3-dimethylbutanamide is sourced from PubChem (CID 42728547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).