methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate

C25H32N2O3 — CID 50862176

About methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate

methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate (PubChem CID 50862176) has the molecular formula C25H32N2O3 and a molecular weight of 408.54 g/mol. Its IUPAC name is methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate
• PubChem CID: 50862176
• Molecular Formula: C25H32N2O3
• Molecular Weight: 408.54 g/mol
• Exact Mass: 408.24
• IUPAC Name: methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate
• SMILES: CCN1c2cc(OC)c(/C=N/c3ccc(C(=O)OC)cc3C)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H32N2O3/c1-8-27-22-13-23(29-6)19(12-20(22)17(3)14-25(27,4)5)15-26-21-10-9-18(11-16(21)2)24(28)30-7/h9-13,15,17H,8,14H2,1-7H3/b26-15+
• InChIKey: GSKVADLXYQMUCU-CVKSISIWSA-N
• XLogP: 5.65
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	408.54
LogP ≤ 5	5.65
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 methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate?

The IUPAC name of methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate (CID 50862176) is methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate.

What is the SMILES notation for methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate?

The canonical SMILES for methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate is CCN1c2cc(OC)c(/C=N/c3ccc(C(=O)OC)cc3C)cc2C(C)CC1(C)C.

What is the InChIKey of methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate?

The InChIKey is GSKVADLXYQMUCU-CVKSISIWSA-N. The full InChI is InChI=1S/C25H32N2O3/c1-8-27-22-13-23(29-6)19(12-20(22)17(3)14-25(27,4)5)15-26-21-10-9-18(11-16(21)2)24(28)30-7/h9-13,15,17H,8,14H2,1-7H3/b26-15+.

What are the key properties of methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate?

methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate has a molecular weight of 408.54 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(1-ethyl-7-methoxy-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-3-methylbenzoate is sourced from PubChem (CID 50862176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).