1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C23H34IN3O5 — CID 109460651

About 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 109460651) has the molecular formula C23H34IN3O5 and a molecular weight of 559.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 109460651
• Molecular Formula: C23H34IN3O5
• Molecular Weight: 559.45 g/mol
• Exact Mass: 559.15
• IUPAC Name: 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)Nc1cccc(OCCCOC)c1.I
• InChI: InChI=1S/C23H33N3O5.HI/c1-6-24-23(26-18-9-7-10-19(15-18)31-14-8-13-27-2)25-16-17-11-12-20(28-3)22(30-5)21(17)29-4;/h7,9-12,15H,6,8,13-14,16H2,1-5H3,(H2,24,25,26);1H
• InChIKey: PBRUNMXSKBQXIV-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 82.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.45
LogP ≤ 5	4.32
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 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 109460651) is 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(OC)c(OC)c1OC)Nc1cccc(OCCCOC)c1.I.

What is the InChIKey of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The InChIKey is PBRUNMXSKBQXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O5.HI/c1-6-24-23(26-18-9-7-10-19(15-18)31-14-8-13-27-2)25-16-17-11-12-20(28-3)22(30-5)21(17)29-4;/h7,9-12,15H,6,8,13-14,16H2,1-5H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 559.45 g/mol, XLogP of 4.32, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(3-methoxypropoxy)phenyl]-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109460651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).