(E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide

C26H31N3O — CID 50860859

About (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide

(E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide (PubChem CID 50860859) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
• PubChem CID: 50860859
• Molecular Formula: C26H31N3O
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.25
• IUPAC Name: (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide
• SMILES: CCN1c2cc(C)c(/C=C(\C#N)C(=O)Nc3ccccc3C)cc2C(C)CC1(C)C
• InChI: InChI=1S/C26H31N3O/c1-7-29-24-12-18(3)20(14-22(24)19(4)15-26(29,5)6)13-21(16-27)25(30)28-23-11-9-8-10-17(23)2/h8-14,19H,7,15H2,1-6H3,(H,28,30)/b21-13+
• InChIKey: OZMCRGFBZFBBIV-FYJGNVAPSA-N
• XLogP: 5.96
• 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	401.55
LogP ≤ 5	5.96
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)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide (CID 50860859) is (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide.

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

The canonical SMILES for (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide is CCN1c2cc(C)c(/C=C(\C#N)C(=O)Nc3ccccc3C)cc2C(C)CC1(C)C.

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

The InChIKey is OZMCRGFBZFBBIV-FYJGNVAPSA-N. The full InChI is InChI=1S/C26H31N3O/c1-7-29-24-12-18(3)20(14-22(24)19(4)15-26(29,5)6)13-21(16-27)25(30)28-23-11-9-8-10-17(23)2/h8-14,19H,7,15H2,1-6H3,(H,28,30)/b21-13+.

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

(E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 401.55 g/mol, XLogP of 5.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-(1-ethyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)-N-(2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 50860859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).