3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

C23H24ClN3O2 — CID 126284783

About 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one

3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (PubChem CID 126284783) has the molecular formula C23H24ClN3O2 and a molecular weight of 409.92 g/mol. Its IUPAC name is 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
• PubChem CID: 126284783
• Molecular Formula: C23H24ClN3O2
• Molecular Weight: 409.92 g/mol
• Exact Mass: 409.16
• IUPAC Name: 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one
• SMILES: CCOc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O
• InChI: InChI=1S/C23H24ClN3O2/c1-2-29-21-13-12-18(24)14-17(21)15-25-27-22(16-8-4-3-5-9-16)26-20-11-7-6-10-19(20)23(27)28/h6-7,10-16H,2-5,8-9H2,1H3
• InChIKey: GKJYIJIFPWATAI-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 56.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.92
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

The IUPAC name of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one (CID 126284783) is 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one.

What is the SMILES notation for 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

The canonical SMILES for 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is CCOc1ccc(Cl)cc1C=Nn1c(C2CCCCC2)nc2ccccc2c1=O.

What is the InChIKey of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

The InChIKey is GKJYIJIFPWATAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN3O2/c1-2-29-21-13-12-18(24)14-17(21)15-25-27-22(16-8-4-3-5-9-16)26-20-11-7-6-10-19(20)23(27)28/h6-7,10-16H,2-5,8-9H2,1H3.

What are the key properties of 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one?

3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one has a molecular weight of 409.92 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-chloro-2-ethoxyphenyl)methylideneamino]-2-cyclohexylquinazolin-4-one is sourced from PubChem (CID 126284783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).