5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

C25H28BrN3O2 — CID 50860776

About 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide

5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50860776) has the molecular formula C25H28BrN3O2 and a molecular weight of 482.42 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• PubChem CID: 50860776
• Molecular Formula: C25H28BrN3O2
• Molecular Weight: 482.42 g/mol
• Exact Mass: 481.14
• IUPAC Name: 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
• SMILES: CCN1c2cc(C)c(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H28BrN3O2/c1-6-29-21-9-15(2)18(11-20(21)16(3)13-25(29,4)5)14-27-28-24(30)23-12-17-10-19(26)7-8-22(17)31-23/h7-12,14,16H,6,13H2,1-5H3,(H,28,30)/b27-14+
• InChIKey: LDBHKNFQZFGJDA-MZJWZYIUSA-N
• XLogP: 6.38
• TPSA: 57.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.42
LogP ≤ 5	6.38
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 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 50860776) is 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

The canonical SMILES for 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is CCN1c2cc(C)c(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)cc2C(C)CC1(C)C.

What is the InChIKey of 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

The InChIKey is LDBHKNFQZFGJDA-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H28BrN3O2/c1-6-29-21-9-15(2)18(11-20(21)16(3)13-25(29,4)5)14-27-28-24(30)23-12-17-10-19(26)7-8-22(17)31-23/h7-12,14,16H,6,13H2,1-5H3,(H,28,30)/b27-14+.

What are the key properties of 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?

5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 482.42 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50860776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).