Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate

C₁₇H₁₈Cl₂N₄O₃ — CID 108825682

About Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate

Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (PubChem CID 108825682) has the molecular formula C₁₇H₁₈Cl₂N₄O₃ and a molecular weight of 397.26 g/mol. Its IUPAC name is ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
• PubChem CID: 108825682
• Molecular Formula: C₁₇H₁₈Cl₂N₄O₃
• Molecular Weight: 397.26 g/mol
• Exact Mass: 396.08
• IUPAC Name: ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1
• InChI: InChI=1S/C17H18Cl2N4O3/c1-2-26-17(25)23-7-5-22(6-8-23)11-12(10-20)16(24)21-15-9-13(18)3-4-14(15)19/h3-4,9,11H,2,5-8H2,1H3,(H,21,24)/b12-11-
• InChIKey: WNFKRGJWPYYGCO-QXMHVHEDSA-N
• XLogP: 3.11
• TPSA: 85.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.26
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?

The IUPAC name of Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate (CID 108825682) is ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate.

What is the SMILES notation for Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?

The canonical SMILES for Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(/C=C(/C#N)C(=O)Nc2cc(Cl)ccc2Cl)CC1.

What is the InChIKey of Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?

The InChIKey is WNFKRGJWPYYGCO-QXMHVHEDSA-N. The full InChI is InChI=1S/C17H18Cl2N4O3/c1-2-26-17(25)23-7-5-22(6-8-23)11-12(10-20)16(24)21-15-9-13(18)3-4-14(15)19/h3-4,9,11H,2,5-8H2,1H3,(H,21,24)/b12-11-.

What are the key properties of Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate?

Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate has a molecular weight of 397.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 4-[(Z)-2-cyano-3-(2,5-dichloroanilino)-3-oxoprop-1-enyl]piperazine-1-carboxylate is sourced from PubChem (CID 108825682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 108825682 — identifiers, structure, computed properties (public domain)

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