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

C23H29IN4O4 — CID 111377544

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

1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111377544) has the molecular formula C23H29IN4O4 and a molecular weight of 552.41 g/mol. Its IUPAC name is 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• PubChem CID: 111377544
• Molecular Formula: C23H29IN4O4
• Molecular Weight: 552.41 g/mol
• Exact Mass: 552.12
• IUPAC Name: 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cc(-c2ccccc2)on1.I
• InChI: InChI=1S/C23H28N4O4.HI/c1-5-24-23(25-14-16-11-20(28-2)22(30-4)21(12-16)29-3)26-15-18-13-19(31-27-18)17-9-7-6-8-10-17;/h6-13H,5,14-15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: OZYDSNCULXPZIC-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-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111377544) is 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)c(OC)c1)NCc1cc(-c2ccccc2)on1.I.

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

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

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

1-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)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-ethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111377544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).