2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide

C25H25N3O — CID 5068682

About 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide

2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide (PubChem CID 5068682) has the molecular formula C25H25N3O and a molecular weight of 383.50 g/mol. Its IUPAC name is 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
• PubChem CID: 5068682
• Molecular Formula: C25H25N3O
• Molecular Weight: 383.50 g/mol
• Exact Mass: 383.20
• IUPAC Name: 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
• SMILES: CCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)c1C
• InChI: InChI=1S/C25H25N3O/c1-5-20-8-6-7-9-24(20)28-18(3)14-21(19(28)4)15-22(16-26)25(29)27-23-12-10-17(2)11-13-23/h6-15H,5H2,1-4H3,(H,27,29)
• InChIKey: HRZHDHGZCICJJR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 57.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.50
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'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 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?

The IUPAC name of 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide (CID 5068682) is 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide is CCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)Nc2ccc(C)cc2)c1C.

What is the InChIKey of 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide?

The InChIKey is HRZHDHGZCICJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O/c1-5-20-8-6-7-9-24(20)28-18(3)14-21(19(28)4)15-22(16-26)25(29)27-23-12-10-17(2)11-13-23/h6-15H,5H2,1-4H3,(H,27,29).

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

2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide has a molecular weight of 383.50 g/mol, XLogP of 5.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide is sourced from PubChem (CID 5068682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).