1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide

C20H28IN3O4 — CID 111099417

About 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide

1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide (PubChem CID 111099417) has the molecular formula C20H28IN3O4 and a molecular weight of 501.37 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
• PubChem CID: 111099417
• Molecular Formula: C20H28IN3O4
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.11
• IUPAC Name: 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide
• SMILES: COc1ccc(COCCC/N=C(\N)Nc2ccc(OC)c(OC)c2)cc1.I
• InChI: InChI=1S/C20H27N3O4.HI/c1-24-17-8-5-15(6-9-17)14-27-12-4-11-22-20(21)23-16-7-10-18(25-2)19(13-16)26-3;/h5-10,13H,4,11-12,14H2,1-3H3,(H3,21,22,23);1H
• InChIKey: VIETZYGVWZDGJC-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 87.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	3.66
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-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide?

The IUPAC name of 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide (CID 111099417) is 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide?

The canonical SMILES for 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide is COc1ccc(COCCC/N=C(\N)Nc2ccc(OC)c(OC)c2)cc1.I.

What is the InChIKey of 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide?

The InChIKey is VIETZYGVWZDGJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4.HI/c1-24-17-8-5-15(6-9-17)14-27-12-4-11-22-20(21)23-16-7-10-18(25-2)19(13-16)26-3;/h5-10,13H,4,11-12,14H2,1-3H3,(H3,21,22,23);1H.

What are the key properties of 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide?

1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 3.66, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine;hydroiodide is sourced from PubChem (CID 111099417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).