1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C22H29IN6O — CID 111685411

About 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111685411) has the molecular formula C22H29IN6O and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111685411
• Molecular Formula: C22H29IN6O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.14
• IUPAC Name: 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nncn1-c1ccccc1)NCC(C)Oc1cccc(C)c1.I
• InChI: InChI=1S/C22H28N6O.HI/c1-4-23-22(24-14-18(3)29-20-12-8-9-17(2)13-20)25-15-21-27-26-16-28(21)19-10-6-5-7-11-19;/h5-13,16,18H,4,14-15H2,1-3H3,(H2,23,24,25);1H
• InChIKey: QCJQYLFEYPNMFO-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	2
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-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111685411) is 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nncn1-c1ccccc1)NCC(C)Oc1cccc(C)c1.I.

What is the InChIKey of 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is QCJQYLFEYPNMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O.HI/c1-4-23-22(24-14-18(3)29-20-12-8-9-17(2)13-20)25-15-21-27-26-16-28(21)19-10-6-5-7-11-19;/h5-13,16,18H,4,14-15H2,1-3H3,(H2,23,24,25);1H.

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

1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-methylphenoxy)propyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111685411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).