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

C23H31IN6O2 — CID 111296260

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

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111296260) has the molecular formula C23H31IN6O2 and a molecular weight of 550.45 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111296260
• Molecular Formula: C23H31IN6O2
• Molecular Weight: 550.45 g/mol
• Exact Mass: 550.16
• IUPAC Name: 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cn2cncn2)c1)N(C)Cc1ccc(OC)cc1OC.I
• InChI: InChI=1S/C23H30N6O2.HI/c1-5-25-23(28(2)15-20-9-10-21(30-3)12-22(20)31-4)26-13-18-7-6-8-19(11-18)14-29-17-24-16-27-29;/h6-12,16-17H,5,13-15H2,1-4H3,(H,25,26);1H
• InChIKey: FAEPOHGISGWFJJ-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 76.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.45
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111296260) is 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cn2cncn2)c1)N(C)Cc1ccc(OC)cc1OC.I.

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

The InChIKey is FAEPOHGISGWFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2.HI/c1-5-25-23(28(2)15-20-9-10-21(30-3)12-22(20)31-4)26-13-18-7-6-8-19(11-18)14-29-17-24-16-27-29;/h6-12,16-17H,5,13-15H2,1-4H3,(H,25,26);1H.

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

1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 550.45 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-2-[[3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111296260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).