(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide

C23H26IN3O3 — CID 108860180

About (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide (PubChem CID 108860180) has the molecular formula C23H26IN3O3 and a molecular weight of 519.38 g/mol. Its IUPAC name is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
• PubChem CID: 108860180
• Molecular Formula: C23H26IN3O3
• Molecular Weight: 519.38 g/mol
• Exact Mass: 519.10
• IUPAC Name: (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide
• SMILES: CCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1OCC
• InChI: InChI=1S/C23H26IN3O3/c1-4-29-21-9-6-17(13-22(21)30-5-2)10-11-26-15-18(14-25)23(28)27-20-8-7-19(24)12-16(20)3/h6-9,12-13,15,26H,4-5,10-11H2,1-3H3,(H,27,28)/b18-15-
• InChIKey: ALPMDQRUFFJNHJ-SDXDJHTJSA-N
• XLogP: 4.58
• TPSA: 83.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.38
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

The IUPAC name of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide (CID 108860180) is (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide.

What is the SMILES notation for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

The canonical SMILES for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide is CCOc1ccc(CCN/C=C(/C#N)C(=O)Nc2ccc(I)cc2C)cc1OCC.

What is the InChIKey of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

The InChIKey is ALPMDQRUFFJNHJ-SDXDJHTJSA-N. The full InChI is InChI=1S/C23H26IN3O3/c1-4-29-21-9-6-17(13-22(21)30-5-2)10-11-26-15-18(14-25)23(28)27-20-8-7-19(24)12-16(20)3/h6-9,12-13,15,26H,4-5,10-11H2,1-3H3,(H,27,28)/b18-15-.

What are the key properties of (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide?

(Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide has a molecular weight of 519.38 g/mol, XLogP of 4.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-cyano-3-[2-(3,4-diethoxyphenyl)ethylamino]-N-(4-iodo-2-methylphenyl)prop-2-enamide is sourced from PubChem (CID 108860180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).