1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C23H29IN4O4 — CID 111553406

About 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111553406) has the molecular formula C23H29IN4O4 and a molecular weight of 552.41 g/mol. Its IUPAC name is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111553406
• Molecular Formula: C23H29IN4O4
• Molecular Weight: 552.41 g/mol
• Exact Mass: 552.12
• IUPAC Name: 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCOc1c(OC)cc(CN/C(=N/C)NCc2coc(-c3ccccc3)n2)cc1OC.I
• InChI: InChI=1S/C23H28N4O4.HI/c1-5-30-21-19(28-3)11-16(12-20(21)29-4)13-25-23(24-2)26-14-18-15-31-22(27-18)17-9-7-6-8-10-17;/h6-12,15H,5,13-14H2,1-4H3,(H2,24,25,26);1H
• InChIKey: CZAVIOWDIJPZHL-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 90.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.41
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111553406) is 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCOc1c(OC)cc(CN/C(=N/C)NCc2coc(-c3ccccc3)n2)cc1OC.I.

What is the InChIKey of 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is CZAVIOWDIJPZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4.HI/c1-5-30-21-19(28-3)11-16(12-20(21)29-4)13-25-23(24-2)26-14-18-15-31-22(27-18)17-9-7-6-8-10-17;/h6-12,15H,5,13-14H2,1-4H3,(H2,24,25,26);1H.

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

1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 552.41 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).