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

C25H28BrN3O3 — CID 133170399

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

5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (PubChem CID 133170399) has the molecular formula C25H28BrN3O3 and a molecular weight of 498.42 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
• PubChem CID: 133170399
• Molecular Formula: C25H28BrN3O3
• Molecular Weight: 498.42 g/mol
• Exact Mass: 497.13
• IUPAC Name: 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
• SMILES: CCN1c2ccc(/C=N/NC(=O)c3cc4cc(Br)cc(OC)c4o3)cc2C(C)CC1(C)C
• InChI: InChI=1S/C25H28BrN3O3/c1-6-29-20-8-7-16(9-19(20)15(2)13-25(29,3)4)14-27-28-24(30)22-11-17-10-18(26)12-21(31-5)23(17)32-22/h7-12,14-15H,6,13H2,1-5H3,(H,28,30)/b27-14+
• InChIKey: KIEYLIFTBMZBDX-MZJWZYIUSA-N
• XLogP: 6.08
• 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	498.42
LogP ≤ 5	6.08
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 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide?

The IUPAC name of 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide (CID 133170399) is 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is CCN1c2ccc(/C=N/NC(=O)c3cc4cc(Br)cc(OC)c4o3)cc2C(C)CC1(C)C.

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

The InChIKey is KIEYLIFTBMZBDX-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H28BrN3O3/c1-6-29-20-8-7-16(9-19(20)15(2)13-25(29,3)4)14-27-28-24(30)22-11-17-10-18(26)12-21(31-5)23(17)32-22/h7-12,14-15H,6,13H2,1-5H3,(H,28,30)/b27-14+.

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

5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide has a molecular weight of 498.42 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[(E)-(1-ethyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 133170399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).