1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

C21H36IN3O4 — CID 111643185

About 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide

1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111643185) has the molecular formula C21H36IN3O4 and a molecular weight of 521.44 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111643185
• Molecular Formula: C21H36IN3O4
• Molecular Weight: 521.44 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOCC1)NCCc1cc(OC)ccc1OC.I
• InChI: InChI=1S/C21H35N3O4.HI/c1-22-21(23-10-4-12-28-16-17-8-13-27-14-9-17)24-11-7-18-15-19(25-2)5-6-20(18)26-3;/h5-6,15,17H,4,7-14,16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: QDNHNOPOARQHFI-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 73.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.44
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
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-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide (CID 111643185) is 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOCC1)NCCc1cc(OC)ccc1OC.I.

What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

The InChIKey is QDNHNOPOARQHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O4.HI/c1-22-21(23-10-4-12-28-16-17-8-13-27-14-9-17)24-11-7-18-15-19(25-2)5-6-20(18)26-3;/h5-6,15,17H,4,7-14,16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide?

1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 521.44 g/mol, XLogP of 2.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2,5-dimethoxyphenyl)ethyl]-2-methyl-3-[3-(oxan-4-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111643185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).