N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

C26H29N3O3 — CID 50866775

About N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide

N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 50866775) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 50866775
• Molecular Formula: C26H29N3O3
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.22
• IUPAC Name: N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: CCN1c2cc(C)c(/C=N\NC(=O)c3cc4cccc(OC)c4o3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C26H29N3O3/c1-7-29-21-11-16(2)19(12-20(21)17(3)14-26(29,4)5)15-27-28-25(30)23-13-18-9-8-10-22(31-6)24(18)32-23/h8-15H,7H2,1-6H3,(H,28,30)/b27-15-
• InChIKey: BOZFXGYKUDLXOG-DICXZTSXSA-N
• XLogP: 5.54
• TPSA: 67.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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 N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (CID 50866775) is N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is CCN1c2cc(C)c(/C=N\NC(=O)c3cc4cccc(OC)c4o3)cc2C(C)=CC1(C)C.

What is the InChIKey of N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

The InChIKey is BOZFXGYKUDLXOG-DICXZTSXSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-7-29-21-11-16(2)19(12-20(21)17(3)14-26(29,4)5)15-27-28-25(30)23-13-18-9-8-10-22(31-6)24(18)32-23/h8-15H,7H2,1-6H3,(H,28,30)/b27-15-.

What are the key properties of N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 431.54 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50866775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).