(Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

C26H31N3O — CID 132661574

About (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide

(Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (PubChem CID 132661574) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• PubChem CID: 132661574
• Molecular Formula: C26H31N3O
• Molecular Weight: 401.55 g/mol
• Exact Mass: 401.25
• IUPAC Name: (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide
• SMILES: CCc1ccc(NC(=O)/C(C#N)=C\c2cc3c(cc2C)N(C)C(C)(C)CC3C)cc1
• InChI: InChI=1S/C26H31N3O/c1-7-19-8-10-22(11-9-19)28-25(30)21(16-27)13-20-14-23-18(3)15-26(4,5)29(6)24(23)12-17(20)2/h8-14,18H,7,15H2,1-6H3,(H,28,30)/b21-13-
• InChIKey: GNVKJYRARUGFLX-BKUYFWCQSA-N
• XLogP: 5.83
• 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	5.83
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 (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide (CID 132661574) is (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C\c2cc3c(cc2C)N(C)C(C)(C)CC3C)cc1.

What is the InChIKey of (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

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

What are the key properties of (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide?

(Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide has a molecular weight of 401.55 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-N-(4-ethylphenyl)-3-(1,2,2,4,7-pentamethyl-3,4-dihydroquinolin-6-yl)prop-2-enamide is sourced from PubChem (CID 132661574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).