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

C25H26BrN3O2 — CID 50866585

IUPAC5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCN1c2cc(C)c(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H26BrN3O2/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/h7-14H,6H2,1-5H3,(H,28,30)/b27-14+
InChIKeyMLYSLDGFYPYNMN-MZJWZYIUSA-N
MW480.41 g/mol
LogP6.29
Rot. Bonds4

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

5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (PubChem CID 50866585) has the molecular formula C25H26BrN3O2 and a molecular weight of 480.41 g/mol. Its IUPAC name is 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
PubChem CID50866585
Molecular FormulaC25H26BrN3O2
Molecular Weight480.41 g/mol
Exact Mass479.12
IUPAC Name5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
SMILESCCN1c2cc(C)c(/C=N/NC(=O)c3cc4cc(Br)ccc4o3)cc2C(C)=CC1(C)C
InChIInChI=1S/C25H26BrN3O2/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/h7-14H,6H2,1-5H3,(H,28,30)/b27-14+
InChIKeyMLYSLDGFYPYNMN-MZJWZYIUSA-N
XLogP6.29
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.41
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50866727
N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-1-benzofuran-2-carboxamide
CID 50866775
5-chloro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50864660
5,7-dibromo-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50868732
5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50860776
5-nitro-N-[(Z)-(1,2,2,4,7-pentamethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50864702
N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-7-methoxy-5-nitro-1-benzofuran-2-carboxamide
CID 50866649
2-bromo-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
CID 50866513
5-bromo-2-methoxy-N-[(Z)-(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzamide
CID 50868736
N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]pyridine-2-carboxamide
CID 133170086
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzamide
CID 50866734
5,7-dibromo-N-[(Z)-(7-chloro-2,2,4-trimethyl-1-propylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide
CID 50868838

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The IUPAC name of 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide (CID 50866585) is 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-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-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
The InChIKey is MLYSLDGFYPYNMN-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H26BrN3O2/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/h7-14H,6H2,1-5H3,(H,28,30)/b27-14+.
What are the key properties of 5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide?
5-bromo-N-[(E)-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide has a molecular weight of 480.41 g/mol, XLogP of 6.29, 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-tetramethylquinolin-6-yl)methylideneamino]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 50866585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).