N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide

C36H36N4O7 — CID 42657744

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide (PubChem CID 42657744) has the molecular formula C36H36N4O7 and a molecular weight of 636.71 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
• PubChem CID: 42657744
• Molecular Formula: C36H36N4O7
• Molecular Weight: 636.71 g/mol
• Exact Mass: 636.26
• IUPAC Name: N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide
• SMILES: CCOc1ccc(-n2c(C(C)N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C36H36N4O7/c1-6-47-28-16-14-27(15-17-28)39-34(37-30-10-8-7-9-29(30)36(39)42)24(3)38(20-19-25-12-18-32(45-4)33(21-25)46-5)35(41)26-13-11-23(2)31(22-26)40(43)44/h7-18,21-22,24H,6,19-20H2,1-5H3
• InChIKey: IFQYQLNWYHVOLX-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 126.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.71
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide (CID 42657744) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide is CCOc1ccc(-n2c(C(C)N(CCc3ccc(OC)c(OC)c3)C(=O)c3ccc(C)c([N+](=O)[O-])c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?

The InChIKey is IFQYQLNWYHVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O7/c1-6-47-28-16-14-27(15-17-28)39-34(37-30-10-8-7-9-29(30)36(39)42)24(3)38(20-19-25-12-18-32(45-4)33(21-25)46-5)35(41)26-13-11-23(2)31(22-26)40(43)44/h7-18,21-22,24H,6,19-20H2,1-5H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide has a molecular weight of 636.71 g/mol, XLogP of 6.46, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[1-[3-(4-ethoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-4-methyl-3-nitrobenzamide is sourced from PubChem (CID 42657744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).