2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

C24H36IN3O5 — CID 111827808

About 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (PubChem CID 111827808) has the molecular formula C24H36IN3O5 and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
• PubChem CID: 111827808
• Molecular Formula: C24H36IN3O5
• Molecular Weight: 573.47 g/mol
• Exact Mass: 573.17
• IUPAC Name: 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)Nc1cc(OC)c(OC)c(OC)c1.I
• InChI: InChI=1S/C24H35N3O5.HI/c1-7-25-24(27-18-15-21(29-4)23(31-6)22(16-18)30-5)26-13-9-10-17-11-12-19(28-3)20(14-17)32-8-2;/h11-12,14-16H,7-10,13H2,1-6H3,(H2,25,26,27);1H
• InChIKey: UBMJRYROIBITGF-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.47
LogP ≤ 5	4.75
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 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide (CID 111827808) is 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is CCN/C(=N\CCCc1ccc(OC)c(OCC)c1)Nc1cc(OC)c(OC)c(OC)c1.I.

What is the InChIKey of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

The InChIKey is UBMJRYROIBITGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5.HI/c1-7-25-24(27-18-15-21(29-4)23(31-6)22(16-18)30-5)26-13-9-10-17-11-12-19(28-3)20(14-17)32-8-2;/h11-12,14-16H,7-10,13H2,1-6H3,(H2,25,26,27);1H.

What are the key properties of 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide?

2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide has a molecular weight of 573.47 g/mol, XLogP of 4.75, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-ethoxy-4-methoxyphenyl)propyl]-1-ethyl-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111827808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).