1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

C22H27IN4O3 — CID 111980438

About 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111980438) has the molecular formula C22H27IN4O3 and a molecular weight of 522.39 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111980438
• Molecular Formula: C22H27IN4O3
• Molecular Weight: 522.39 g/mol
• Exact Mass: 522.11
• IUPAC Name: 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCc1cccc(OC)c1O.I
• InChI: InChI=1S/C22H26N4O3.HI/c1-3-23-22(24-13-12-16-10-7-11-19(28-2)20(16)27)25-14-18-15-29-21(26-18)17-8-5-4-6-9-17;/h4-11,15,27H,3,12-14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: NJFIXHGHMZEADE-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 91.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.39
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
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 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111980438) is 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCCc1cccc(OC)c1O.I.

What is the InChIKey of 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is NJFIXHGHMZEADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3.HI/c1-3-23-22(24-13-12-16-10-7-11-19(28-2)20(16)27)25-14-18-15-29-21(26-18)17-8-5-4-6-9-17;/h4-11,15,27H,3,12-14H2,1-2H3,(H2,23,24,25);1H.

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

1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 522.39 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-hydroxy-3-methoxyphenyl)ethyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111980438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).