(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide

C26H28ClN5O2 — CID 177179125

About (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 177179125) has the molecular formula C26H28ClN5O2 and a molecular weight of 478.00 g/mol. Its IUPAC name is (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 177179125
• Molecular Formula: C26H28ClN5O2
• Molecular Weight: 478.00 g/mol
• Exact Mass: 477.19
• IUPAC Name: (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCOc1cc2nc(CC)c(C#N)c(Nc3cccc(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C26H28ClN5O2/c1-5-21-20(16-28)26(29-18-10-7-9-17(27)13-18)19-14-23(24(34-6-2)15-22(19)30-21)31-25(33)11-8-12-32(3)4/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,30)(H,31,33)/b11-8+
• InChIKey: JBVUGHKYULCMBA-DHZHZOJOSA-N
• XLogP: 5.52
• TPSA: 90.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.00
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide (CID 177179125) is (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide is CCOc1cc2nc(CC)c(C#N)c(Nc3cccc(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is JBVUGHKYULCMBA-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H28ClN5O2/c1-5-21-20(16-28)26(29-18-10-7-9-17(27)13-18)19-14-23(24(34-6-2)15-22(19)30-21)31-25(33)11-8-12-32(3)4/h7-11,13-15H,5-6,12H2,1-4H3,(H,29,30)(H,31,33)/b11-8+.

What are the key properties of (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 478.00 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-(3-chloroanilino)-3-cyano-7-ethoxy-2-ethylquinolin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 177179125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).