ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

C23H32IN5O4 — CID 111061064

About ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide

ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (PubChem CID 111061064) has the molecular formula C23H32IN5O4 and a molecular weight of 569.44 g/mol. Its IUPAC name is ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• PubChem CID: 111061064
• Molecular Formula: C23H32IN5O4
• Molecular Weight: 569.44 g/mol
• Exact Mass: 569.15
• IUPAC Name: ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
• SMILES: CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)CC1.I
• InChI: InChI=1S/C23H31N5O4.HI/c1-2-30-23(29)28-12-10-19(11-13-28)27-22(24)26-17-18-8-9-21(25-16-18)32-15-14-31-20-6-4-3-5-7-20;/h3-9,16,19H,2,10-15,17H2,1H3,(H3,24,26,27);1H
• InChIKey: JXFVBGFMHOKEKS-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 111.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.44
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The IUPAC name of ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide (CID 111061064) is ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The canonical SMILES for ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is CCOC(=O)N1CCC(N/C(N)=N/Cc2ccc(OCCOc3ccccc3)nc2)CC1.I.

What is the InChIKey of ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

The InChIKey is JXFVBGFMHOKEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4.HI/c1-2-30-23(29)28-12-10-19(11-13-28)27-22(24)26-17-18-8-9-21(25-16-18)32-15-14-31-20-6-4-3-5-7-20;/h3-9,16,19H,2,10-15,17H2,1H3,(H3,24,26,27);1H.

What are the key properties of ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide?

ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide has a molecular weight of 569.44 g/mol, XLogP of 3.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[N'-[[6-(2-phenoxyethoxy)-3-pyridinyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111061064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).