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

C36H36ClN5O4 — CID 126298456

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

N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (PubChem CID 126298456) has the molecular formula C36H36ClN5O4 and a molecular weight of 638.17 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• PubChem CID: 126298456
• Molecular Formula: C36H36ClN5O4
• Molecular Weight: 638.17 g/mol
• Exact Mass: 637.25
• IUPAC Name: N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OCC(=O)Nc2ccc(Cl)cc2)cc1C(C)C
• InChI: InChI=1S/C36H36ClN5O4/c1-22(2)29-19-30(23(3)17-33(29)45-6)35-40-31-10-8-7-9-28(31)36(44)42(35)38-20-24-11-16-27(41(4)5)18-32(24)46-21-34(43)39-26-14-12-25(37)13-15-26/h7-20,22H,21H2,1-6H3,(H,39,43)
• InChIKey: STTZAMVFWMLMPE-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 98.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.17
LogP ≤ 5	7.12
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 N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide (CID 126298456) is N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2ccc(N(C)C)cc2OCC(=O)Nc2ccc(Cl)cc2)cc1C(C)C.

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

The InChIKey is STTZAMVFWMLMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClN5O4/c1-22(2)29-19-30(23(3)17-33(29)45-6)35-40-31-10-8-7-9-28(31)36(44)42(35)38-20-24-11-16-27(41(4)5)18-32(24)46-21-34(43)39-26-14-12-25(37)13-15-26/h7-20,22H,21H2,1-6H3,(H,39,43).

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

N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide has a molecular weight of 638.17 g/mol, XLogP of 7.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[5-(dimethylamino)-2-[[2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetamide is sourced from PubChem (CID 126298456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).