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

C21H27IN6O — CID 111882054

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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111882054) has the molecular formula C21H27IN6O and a molecular weight of 506.39 g/mol. Its IUPAC name is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111882054
• Molecular Formula: C21H27IN6O
• Molecular Weight: 506.39 g/mol
• Exact Mass: 506.13
• IUPAC Name: 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC)NCc1nncn1-c1ccccc1.I
• InChI: InChI=1S/C21H26N6O.HI/c1-3-22-21(23-14-17-10-8-9-13-19(17)28-4-2)24-15-20-26-25-16-27(20)18-11-6-5-7-12-18;/h5-13,16H,3-4,14-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: DKJSFPJZDKRVFJ-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.39
LogP ≤ 5	3.54
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 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111882054) is 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1OCC)NCc1nncn1-c1ccccc1.I.

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

The InChIKey is DKJSFPJZDKRVFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.HI/c1-3-22-21(23-14-17-10-8-9-13-19(17)28-4-2)24-15-20-26-25-16-27(20)18-11-6-5-7-12-18;/h5-13,16H,3-4,14-15H2,1-2H3,(H2,22,23,24);1H.

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

2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 506.39 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxyphenyl)methyl]-1-ethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111882054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).