2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

C37H38N4O5 — CID 126287353

About 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide

2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (PubChem CID 126287353) has the molecular formula C37H38N4O5 and a molecular weight of 618.73 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• PubChem CID: 126287353
• Molecular Formula: C37H38N4O5
• Molecular Weight: 618.73 g/mol
• Exact Mass: 618.28
• IUPAC Name: 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide
• SMILES: CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C
• InChI: InChI=1S/C37H38N4O5/c1-7-45-34-19-26(16-17-32(34)46-22-35(42)39-30-14-10-8-12-24(30)4)21-38-41-36(40-31-15-11-9-13-27(31)37(41)43)29-20-28(23(2)3)33(44-6)18-25(29)5/h8-21,23H,7,22H2,1-6H3,(H,39,42)
• InChIKey: CRDHLXJGJKGUAM-UHFFFAOYSA-N
• XLogP: 7.11
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.73
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide (CID 126287353) is 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is CCOc1cc(C=Nn2c(-c3cc(C(C)C)c(OC)cc3C)nc3ccccc3c2=O)ccc1OCC(=O)Nc1ccccc1C.

What is the InChIKey of 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

The InChIKey is CRDHLXJGJKGUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N4O5/c1-7-45-34-19-26(16-17-32(34)46-22-35(42)39-30-14-10-8-12-24(30)4)21-38-41-36(40-31-15-11-9-13-27(31)37(41)43)29-20-28(23(2)3)33(44-6)18-25(29)5/h8-21,23H,7,22H2,1-6H3,(H,39,42).

What are the key properties of 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide?

2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide has a molecular weight of 618.73 g/mol, XLogP of 7.11, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 126287353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).