1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

C22H32IN3O3 — CID 111389344

About 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111389344) has the molecular formula C22H32IN3O3 and a molecular weight of 513.42 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
• PubChem CID: 111389344
• Molecular Formula: C22H32IN3O3
• Molecular Weight: 513.42 g/mol
• Exact Mass: 513.15
• IUPAC Name: 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1cc(C)ccc1OC.I
• InChI: InChI=1S/C22H31N3O3.HI/c1-5-23-22(24-13-12-18-14-16(2)6-11-21(18)28-4)25-15-20(26)17-7-9-19(27-3)10-8-17;/h6-11,14,20,26H,5,12-13,15H2,1-4H3,(H2,23,24,25);1H
• InChIKey: XDXFRNNRDWHLJR-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 75.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.42
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
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-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide (CID 111389344) is 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(OC)cc1)NCCc1cc(C)ccc1OC.I.

What is the InChIKey of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?

The InChIKey is XDXFRNNRDWHLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3.HI/c1-5-23-22(24-13-12-18-14-16(2)6-11-21(18)28-4)25-15-20(26)17-7-9-19(27-3)10-8-17;/h6-11,14,20,26H,5,12-13,15H2,1-4H3,(H2,23,24,25);1H.

What are the key properties of 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide?

1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 513.42 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-[2-(2-methoxy-5-methylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111389344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).