Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

C₁₉H₃₀IN₃O₃ — CID 110994302

About Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide

Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994302) has the molecular formula C₁₉H₃₀IN₃O₃ and a molecular weight of 475.37 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• PubChem CID: 110994302
• Molecular Formula: C₁₉H₃₀IN₃O₃
• Molecular Weight: 475.37 g/mol
• Exact Mass: 475.13
• IUPAC Name: ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCOc1ccccc1)N1CCCC(C(=O)OCC)C1.I
• InChI: InChI=1S/C19H29N3O3.HI/c1-3-20-19(21-12-14-25-17-10-6-5-7-11-17)22-13-8-9-16(15-22)18(23)24-4-2;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,20,21);1H
• InChIKey: IPAUNDPSOCMWGB-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The IUPAC name of Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994302) is ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

What is the SMILES notation for Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The canonical SMILES for Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCOc1ccccc1)N1CCCC(C(=O)OCC)C1.I.

What is the InChIKey of Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

The InChIKey is IPAUNDPSOCMWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.HI/c1-3-20-19(21-12-14-25-17-10-6-5-7-11-17)22-13-8-9-16(15-22)18(23)24-4-2;/h5-7,10-11,16H,3-4,8-9,12-15H2,1-2H3,(H,20,21);1H.

What are the key properties of Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide?

Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 475.37 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 1-[N-ethyl-N'-(2-phenoxyethyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110994302 — identifiers, structure, computed properties (public domain)

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