1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

C22H35IN4O3 — CID 111663282

About 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (PubChem CID 111663282) has the molecular formula C22H35IN4O3 and a molecular weight of 530.45 g/mol. Its IUPAC name is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111663282
• Molecular Formula: C22H35IN4O3
• Molecular Weight: 530.45 g/mol
• Exact Mass: 530.18
• IUPAC Name: 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C22H34N4O3.HI/c1-4-23-21(25-16-22(3,27)20-11-10-17(2)29-20)24-15-18(19-9-8-14-28-19)26-12-6-5-7-13-26;/h8-11,14,18,27H,4-7,12-13,15-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: RCYGSWYXMOPIBN-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 86.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.45
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide (CID 111663282) is 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccc(C)o1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

The InChIKey is RCYGSWYXMOPIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3.HI/c1-4-23-21(25-16-22(3,27)20-11-10-17(2)29-20)24-15-18(19-9-8-14-28-19)26-12-6-5-7-13-26;/h8-11,14,18,27H,4-7,12-13,15-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide?

1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide has a molecular weight of 530.45 g/mol, XLogP of 3.79, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111663282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).