1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

C20H25IN6O3 — CID 111762778

About 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (PubChem CID 111762778) has the molecular formula C20H25IN6O3 and a molecular weight of 524.36 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111762778
• Molecular Formula: C20H25IN6O3
• Molecular Weight: 524.36 g/mol
• Exact Mass: 524.10
• IUPAC Name: 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCc1noc(-c2ccccn2)n1)NCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C20H24N6O3.HI/c1-21-20(24-13-14-7-8-16(27-2)17(12-14)28-3)23-11-9-18-25-19(29-26-18)15-6-4-5-10-22-15;/h4-8,10,12H,9,11,13H2,1-3H3,(H2,21,23,24);1H
• InChIKey: CGHDQVHHBHECQN-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.36
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide (CID 111762778) is 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCc1noc(-c2ccccn2)n1)NCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide?

The InChIKey is CGHDQVHHBHECQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O3.HI/c1-21-20(24-13-14-7-8-16(27-2)17(12-14)28-3)23-11-9-18-25-19(29-26-18)15-6-4-5-10-22-15;/h4-8,10,12H,9,11,13H2,1-3H3,(H2,21,23,24);1H.

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

1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide has a molecular weight of 524.36 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[2-(5-pyridin-2-yl-1,2,4-oxadiazol-3-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111762778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).