(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

C29H34N4O — CID 126243438

About (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide

(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126243438) has the molecular formula C29H34N4O and a molecular weight of 454.62 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126243438
• Molecular Formula: C29H34N4O
• Molecular Weight: 454.62 g/mol
• Exact Mass: 454.27
• IUPAC Name: (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide
• SMILES: CCN(CC)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NCCCc3ccccc3)c2C)cc1
• InChI: InChI=1S/C29H34N4O/c1-5-32(6-2)27-14-16-28(17-15-27)33-22(3)19-25(23(33)4)20-26(21-30)29(34)31-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,19-20H,5-6,10,13,18H2,1-4H3,(H,31,34)/b26-20-
• InChIKey: IXTYMDRPDBHCRJ-QOMWVZHYSA-N
• XLogP: 5.60
• TPSA: 61.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.62
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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': 'Aliphatic_long_chain', '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-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide (CID 126243438) is (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide.

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

The canonical SMILES for (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is CCN(CC)c1ccc(-n2c(C)cc(/C=C(/C#N)C(=O)NCCCc3ccccc3)c2C)cc1.

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

The InChIKey is IXTYMDRPDBHCRJ-QOMWVZHYSA-N. The full InChI is InChI=1S/C29H34N4O/c1-5-32(6-2)27-14-16-28(17-15-27)33-22(3)19-25(23(33)4)20-26(21-30)29(34)31-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,19-20H,5-6,10,13,18H2,1-4H3,(H,31,34)/b26-20-.

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

(Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 454.62 g/mol, XLogP of 5.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126243438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).