(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide

C25H26BrN3O — CID 50866533

About (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide

(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide (PubChem CID 50866533) has the molecular formula C25H26BrN3O and a molecular weight of 464.41 g/mol. Its IUPAC name is (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
• PubChem CID: 50866533
• Molecular Formula: C25H26BrN3O
• Molecular Weight: 464.41 g/mol
• Exact Mass: 463.13
• IUPAC Name: (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide
• SMILES: CCN1c2cc(C)c(/C=C(\C#N)C(=O)Nc3cccc(Br)c3)cc2C(C)=CC1(C)C
• InChI: InChI=1S/C25H26BrN3O/c1-6-29-23-10-16(2)18(12-22(23)17(3)14-25(29,4)5)11-19(15-27)24(30)28-21-9-7-8-20(26)13-21/h7-14H,6H2,1-5H3,(H,28,30)/b19-11+
• InChIKey: RIWWCPAUXAZEOR-YBFXNURJSA-N
• XLogP: 6.32
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.41
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide?

The IUPAC name of (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide (CID 50866533) is (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide is CCN1c2cc(C)c(/C=C(\C#N)C(=O)Nc3cccc(Br)c3)cc2C(C)=CC1(C)C.

What is the InChIKey of (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide?

The InChIKey is RIWWCPAUXAZEOR-YBFXNURJSA-N. The full InChI is InChI=1S/C25H26BrN3O/c1-6-29-23-10-16(2)18(12-22(23)17(3)14-25(29,4)5)11-19(15-27)24(30)28-21-9-7-8-20(26)13-21/h7-14H,6H2,1-5H3,(H,28,30)/b19-11+.

What are the key properties of (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide?

(E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide has a molecular weight of 464.41 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(3-bromophenyl)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 50866533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).