N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide

C40H52BrN3O4 — CID 42723721

About N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide (PubChem CID 42723721) has the molecular formula C40H52BrN3O4 and a molecular weight of 718.78 g/mol. Its IUPAC name is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide.

Molecular Properties

• Compound Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide
• PubChem CID: 42723721
• Molecular Formula: C40H52BrN3O4
• Molecular Weight: 718.78 g/mol
• Exact Mass: 717.31
• IUPAC Name: N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide
• SMILES: CCCCCCCCCCCCCC(=O)N(CCc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br
• InChI: InChI=1S/C40H52BrN3O4/c1-5-6-7-8-9-10-11-12-13-14-18-25-37(45)43(27-26-31-21-16-15-17-22-31)30(2)39-42-34-24-20-19-23-33(34)40(46)44(39)35-28-32(47-3)29-36(48-4)38(35)41/h15-17,19-24,28-30H,5-14,18,25-27H2,1-4H3
• InChIKey: USAFHQKUCLATFH-UHFFFAOYSA-N
• XLogP: 10.00
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	10.00
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-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide?

The IUPAC name of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide (CID 42723721) is N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide.

What is the SMILES notation for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide?

The canonical SMILES for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide is CCCCCCCCCCCCCC(=O)N(CCc1ccccc1)C(C)c1nc2ccccc2c(=O)n1-c1cc(OC)cc(OC)c1Br.

What is the InChIKey of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide?

The InChIKey is USAFHQKUCLATFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H52BrN3O4/c1-5-6-7-8-9-10-11-12-13-14-18-25-37(45)43(27-26-31-21-16-15-17-22-31)30(2)39-42-34-24-20-19-23-33(34)40(46)44(39)35-28-32(47-3)29-36(48-4)38(35)41/h15-17,19-24,28-30H,5-14,18,25-27H2,1-4H3.

What are the key properties of N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide?

N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide has a molecular weight of 718.78 g/mol, XLogP of 10.00, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[3-(2-bromo-3,5-dimethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-N-(2-phenylethyl)tetradecanamide is sourced from PubChem (CID 42723721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).