(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

C26H29N3 — CID 21375128

About (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile

(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (PubChem CID 21375128) has the molecular formula C26H29N3 and a molecular weight of 383.54 g/mol. Its IUPAC name is (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
• PubChem CID: 21375128
• Molecular Formula: C26H29N3
• Molecular Weight: 383.54 g/mol
• Exact Mass: 383.24
• IUPAC Name: (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile
• SMILES: CCN(CC)c1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc(C)cc3)c2C)cc1
• InChI: InChI=1S/C26H29N3/c1-6-28(7-2)25-12-14-26(15-13-25)29-20(4)16-23(21(29)5)17-24(18-27)22-10-8-19(3)9-11-22/h8-17H,6-7H2,1-5H3/b24-17-
• InChIKey: XCCPYSYFPNOYKB-ULJHMMPZSA-N
• XLogP: 6.31
• TPSA: 31.96 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	383.54
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?

The IUPAC name of (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile (CID 21375128) is (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile.

What is the SMILES notation for (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?

The canonical SMILES for (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is CCN(CC)c1ccc(-n2c(C)cc(/C=C(/C#N)c3ccc(C)cc3)c2C)cc1.

What is the InChIKey of (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?

The InChIKey is XCCPYSYFPNOYKB-ULJHMMPZSA-N. The full InChI is InChI=1S/C26H29N3/c1-6-28(7-2)25-12-14-26(15-13-25)29-20(4)16-23(21(29)5)17-24(18-27)22-10-8-19(3)9-11-22/h8-17H,6-7H2,1-5H3/b24-17-.

What are the key properties of (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile?

(E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile has a molecular weight of 383.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-2-(4-methylphenyl)prop-2-enenitrile is sourced from PubChem (CID 21375128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).