2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

C22H32IN3O4 — CID 111683323

About 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111683323) has the molecular formula C22H32IN3O4 and a molecular weight of 529.42 g/mol. Its IUPAC name is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111683323
• Molecular Formula: C22H32IN3O4
• Molecular Weight: 529.42 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1OC)NCC(C)Oc1ccccc1OC.I
• InChI: InChI=1S/C22H31N3O4.HI/c1-6-23-22(25-15-17-10-9-13-20(27-4)21(17)28-5)24-14-16(2)29-19-12-8-7-11-18(19)26-3;/h7-13,16H,6,14-15H2,1-5H3,(H2,23,24,25);1H
• InChIKey: RUIPIOLIPXENFD-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.42
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
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 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide (CID 111683323) is 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC)NCC(C)Oc1ccccc1OC.I.

What is the InChIKey of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

The InChIKey is RUIPIOLIPXENFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O4.HI/c1-6-23-22(25-15-17-10-9-13-20(27-4)21(17)28-5)24-14-16(2)29-19-12-8-7-11-18(19)26-3;/h7-13,16H,6,14-15H2,1-5H3,(H2,23,24,25);1H.

What are the key properties of 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide?

2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 529.42 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111683323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).