(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide

C23H25IN4O — CID 108860234

About (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860234) has the molecular formula C23H25IN4O and a molecular weight of 500.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
• PubChem CID: 108860234
• Molecular Formula: C23H25IN4O
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.11
• IUPAC Name: (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide
• SMILES: Cc1cc(I)ccc1NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2C)CC1
• InChI: InChI=1S/C23H25IN4O/c1-16-5-4-6-22(18(16)3)28-11-9-27(10-12-28)15-19(14-25)23(29)26-21-8-7-20(24)13-17(21)2/h4-8,13,15H,9-12H2,1-3H3,(H,26,29)/b19-15-
• InChIKey: SPYRPPTUXGOKFZ-CYVLTUHYSA-N
• XLogP: 4.38
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860234) is (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide is Cc1cc(I)ccc1NC(=O)/C(C#N)=C\N1CCN(c2cccc(C)c2C)CC1.

What is the InChIKey of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

The InChIKey is SPYRPPTUXGOKFZ-CYVLTUHYSA-N. The full InChI is InChI=1S/C23H25IN4O/c1-16-5-4-6-22(18(16)3)28-11-9-27(10-12-28)15-19(14-25)23(29)26-21-8-7-20(24)13-17(21)2/h4-8,13,15H,9-12H2,1-3H3,(H,26,29)/b19-15-.

What are the key properties of (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

(Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 500.38 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).