(E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide

C26H28N4O2 — CID 1355210

About (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide (PubChem CID 1355210) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
• PubChem CID: 1355210
• Molecular Formula: C26H28N4O2
• Molecular Weight: 428.54 g/mol
• Exact Mass: 428.22
• IUPAC Name: (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide
• SMILES: CCOc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c1
• InChI: InChI=1S/C26H28N4O2/c1-6-32-25-9-7-8-22(16-25)28-26(31)21(17-27)15-20-14-18(2)30(19(20)3)24-12-10-23(11-13-24)29(4)5/h7-16H,6H2,1-5H3,(H,28,31)/b21-15+
• InChIKey: QEHKTEZORWQGQR-RCCKNPSSSA-N
• XLogP: 5.10
• TPSA: 70.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.54
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', '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-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

The IUPAC name of (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide (CID 1355210) is (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide.

What is the SMILES notation for (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

The canonical SMILES for (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide is CCOc1cccc(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(N(C)C)cc3)c2C)c1.

What is the InChIKey of (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

The InChIKey is QEHKTEZORWQGQR-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-6-32-25-9-7-8-22(16-25)28-26(31)21(17-27)15-20-14-18(2)30(19(20)3)24-12-10-23(11-13-24)29(4)5/h7-16H,6H2,1-5H3,(H,28,31)/b21-15+.

What are the key properties of (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide?

(E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide has a molecular weight of 428.54 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-cyano-3-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1355210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).