1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

C20H31IN4O3 — CID 111663522

About 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111663522) has the molecular formula C20H31IN4O3 and a molecular weight of 502.40 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• PubChem CID: 111663522
• Molecular Formula: C20H31IN4O3
• Molecular Weight: 502.40 g/mol
• Exact Mass: 502.14
• IUPAC Name: 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide
• SMILES: CCCOc1ncccc1C/N=C(\NCC)NCC(C)(O)c1ccc(C)o1.I
• InChI: InChI=1S/C20H30N4O3.HI/c1-5-12-26-18-16(8-7-11-22-18)13-23-19(21-6-2)24-14-20(4,25)17-10-9-15(3)27-17;/h7-11,25H,5-6,12-14H2,1-4H3,(H2,21,23,24);1H
• InChIKey: XTUYBNJIXSWEFQ-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.40
LogP ≤ 5	3.35
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-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111663522) is 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is CCCOc1ncccc1C/N=C(\NCC)NCC(C)(O)c1ccc(C)o1.I.

What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide?

The InChIKey is XTUYBNJIXSWEFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3.HI/c1-5-12-26-18-16(8-7-11-22-18)13-23-19(21-6-2)24-14-20(4,25)17-10-9-15(3)27-17;/h7-11,25H,5-6,12-14H2,1-4H3,(H2,21,23,24);1H.

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

1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 502.40 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-[(2-propoxy-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111663522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).