4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

C25H33N3O2 — CID 133170674

About 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide

4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (PubChem CID 133170674) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• PubChem CID: 133170674
• Molecular Formula: C25H33N3O2
• Molecular Weight: 407.56 g/mol
• Exact Mass: 407.26
• IUPAC Name: 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide
• SMILES: COc1ccc(C(=O)N/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)CC3C)cc1
• InChI: InChI=1S/C25H33N3O2/c1-16(2)28-23-12-17(3)20(13-22(23)18(4)14-25(28,5)6)15-26-27-24(29)19-8-10-21(30-7)11-9-19/h8-13,15-16,18H,14H2,1-7H3,(H,27,29)/b26-15+
• InChIKey: WJKMGZVLOCMGIX-CVKSISIWSA-N
• XLogP: 5.27
• TPSA: 53.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.56
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The IUPAC name of 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide (CID 133170674) is 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide.

What is the SMILES notation for 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The canonical SMILES for 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is COc1ccc(C(=O)N/N=C/c2cc3c(cc2C)N(C(C)C)C(C)(C)CC3C)cc1.

What is the InChIKey of 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

The InChIKey is WJKMGZVLOCMGIX-CVKSISIWSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-16(2)28-23-12-17(3)20(13-22(23)18(4)14-25(28,5)6)15-26-27-24(29)19-8-10-21(30-7)11-9-19/h8-13,15-16,18H,14H2,1-7H3,(H,27,29)/b26-15+.

What are the key properties of 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide?

4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide has a molecular weight of 407.56 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methoxy-N-[(E)-(2,2,4,7-tetramethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylideneamino]benzamide is sourced from PubChem (CID 133170674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).