1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

C23H34IN3O4 — CID 109460247

About 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (PubChem CID 109460247) has the molecular formula C23H34IN3O4 and a molecular weight of 543.45 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• PubChem CID: 109460247
• Molecular Formula: C23H34IN3O4
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.16
• IUPAC Name: 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)COc1cccc(C)c1)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C23H33N3O4.HI/c1-4-24-23(25-16-20(27)17-30-21-10-5-8-18(2)14-21)26-19-9-6-11-22(15-19)29-13-7-12-28-3;/h5-6,8-11,14-15,20,27H,4,7,12-13,16-17H2,1-3H3,(H2,24,25,26);1H
• InChIKey: WJWMEDCJIHQPNT-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 84.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.45
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide (CID 109460247) is 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is CCN/C(=N\CC(O)COc1cccc(C)c1)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

The InChIKey is WJWMEDCJIHQPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4.HI/c1-4-24-23(25-16-20(27)17-30-21-10-5-8-18(2)14-21)26-19-9-6-11-22(15-19)29-13-7-12-28-3;/h5-6,8-11,14-15,20,27H,4,7,12-13,16-17H2,1-3H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 3.85, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-3-(3-methylphenoxy)propyl]-3-[3-(3-methoxypropoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 109460247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).