2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide

C₁₉H₂₆IN₃O₂ — CID 111082460

About 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide

2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111082460) has the molecular formula C₁₉H₂₆IN₃O₂ and a molecular weight of 455.34 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
• PubChem CID: 111082460
• Molecular Formula: C₁₉H₂₆IN₃O₂
• Molecular Weight: 455.34 g/mol
• Exact Mass: 455.11
• IUPAC Name: 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide
• SMILES: Cc1cccc(OCC(O)C/N=C(\N)NCCc2ccccc2)c1.I
• InChI: InChI=1S/C19H25N3O2.HI/c1-15-6-5-9-18(12-15)24-14-17(23)13-22-19(20)21-11-10-16-7-3-2-4-8-16;/h2-9,12,17,23H,10-11,13-14H2,1H3,(H3,20,21,22);1H
• InChIKey: XCBJCNLPPVSSMF-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 79.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.34
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide (CID 111082460) is 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide is Cc1cccc(OCC(O)C/N=C(\N)NCCc2ccccc2)c1.I.

What is the InChIKey of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?

The InChIKey is XCBJCNLPPVSSMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3O2.HI/c1-15-6-5-9-18(12-15)24-14-17(23)13-22-19(20)21-11-10-16-7-3-2-4-8-16;/h2-9,12,17,23H,10-11,13-14H2,1H3,(H3,20,21,22);1H.

What are the key properties of 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide?

2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 455.34 g/mol, XLogP of 2.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-hydroxy-3-(3-methylphenoxy)propyl]-1-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111082460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111082460 — identifiers, structure, computed properties (public domain)

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