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

C24H31IN4O2 — CID 111339894

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111339894) has the molecular formula C24H31IN4O2 and a molecular weight of 534.44 g/mol. Its IUPAC name is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111339894
• Molecular Formula: C24H31IN4O2
• Molecular Weight: 534.44 g/mol
• Exact Mass: 534.15
• IUPAC Name: 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)NCCc1ccccc1OC.I
• InChI: InChI=1S/C24H30N4O2.HI/c1-4-25-24(26-15-13-19-7-5-6-8-22(19)29-3)27-16-14-21-17-30-23(28-21)20-11-9-18(2)10-12-20;/h5-12,17H,4,13-16H2,1-3H3,(H2,25,26,27);1H
• InChIKey: RFIAACDYMUCSQI-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.44
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111339894) is 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1coc(-c2ccc(C)cc2)n1)NCCc1ccccc1OC.I.

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

The InChIKey is RFIAACDYMUCSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O2.HI/c1-4-25-24(26-15-13-19-7-5-6-8-22(19)29-3)27-16-14-21-17-30-23(28-21)20-11-9-18(2)10-12-20;/h5-12,17H,4,13-16H2,1-3H3,(H2,25,26,27);1H.

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

1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 534.44 g/mol, XLogP of 4.62, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111339894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).