1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

C24H36IN3O4 — CID 111983352

About 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111983352) has the molecular formula C24H36IN3O4 and a molecular weight of 557.47 g/mol. Its IUPAC name is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111983352
• Molecular Formula: C24H36IN3O4
• Molecular Weight: 557.47 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccc(OC)c(OCC)c1.I
• InChI: InChI=1S/C24H35N3O4.HI/c1-5-25-24(27-17-21(28)19-10-7-11-20(16-19)29-3)26-14-8-9-18-12-13-22(30-4)23(15-18)31-6-2;/h7,10-13,15-16,21,28H,5-6,8-9,14,17H2,1-4H3,(H2,25,26,27);1H
• InChIKey: MUWIZRZXIJFWKT-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 84.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	3.94
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-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide (CID 111983352) is 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1cccc(OC)c1)NCCCc1ccc(OC)c(OCC)c1.I.

What is the InChIKey of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is MUWIZRZXIJFWKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O4.HI/c1-5-25-24(27-17-21(28)19-10-7-11-20(16-19)29-3)26-14-8-9-18-12-13-22(30-4)23(15-18)31-6-2;/h7,10-13,15-16,21,28H,5-6,8-9,14,17H2,1-4H3,(H2,25,26,27);1H.

What are the key properties of 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide?

1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 557.47 g/mol, XLogP of 3.94, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111983352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).