1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine

C22H27IN2O — CID 50861593

About 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine

1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine (PubChem CID 50861593) has the molecular formula C22H27IN2O and a molecular weight of 462.38 g/mol. Its IUPAC name is 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine.

Molecular Properties

• Compound Name: 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine
• PubChem CID: 50861593
• Molecular Formula: C22H27IN2O
• Molecular Weight: 462.38 g/mol
• Exact Mass: 462.12
• IUPAC Name: 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine
• SMILES: CCN1c2cc(OC)c(/C=N/c3cccc(I)c3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C22H27IN2O/c1-6-25-20-12-21(26-5)16(10-19(20)15(2)13-22(25,3)4)14-24-18-9-7-8-17(23)11-18/h7-12,14-15H,6,13H2,1-5H3/b24-14+
• InChIKey: WNSJMCHGDGGFTL-ZVHZXABRSA-N
• XLogP: 6.16
• TPSA: 24.83 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.38
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine?

The IUPAC name of 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine (CID 50861593) is 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine.

What is the SMILES notation for 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine?

The canonical SMILES for 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine is CCN1c2cc(OC)c(/C=N/c3cccc(I)c3)cc2C(C)CC1(C)C.

What is the InChIKey of 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine?

The InChIKey is WNSJMCHGDGGFTL-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H27IN2O/c1-6-25-20-12-21(26-5)16(10-19(20)15(2)13-22(25,3)4)14-24-18-9-7-8-17(23)11-18/h7-12,14-15H,6,13H2,1-5H3/b24-14+.

What are the key properties of 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine?

1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine has a molecular weight of 462.38 g/mol, XLogP of 6.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-N-(3-iodophenyl)methanimine is sourced from PubChem (CID 50861593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).