1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

C22H29IN6O3 — CID 111215008

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111215008) has the molecular formula C22H29IN6O3 and a molecular weight of 552.42 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111215008
• Molecular Formula: C22H29IN6O3
• Molecular Weight: 552.42 g/mol
• Exact Mass: 552.13
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I
• InChI: InChI=1S/C22H28N6O3.HI/c1-23-22(24-12-11-15-5-10-18(30-3)19(13-15)31-4)25-14-20-26-21(28-27-20)16-6-8-17(29-2)9-7-16;/h5-10,13H,11-12,14H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H
• InChIKey: KCEBQKGFEQCIBO-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 105.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.42
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
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-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide (CID 111215008) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCc1ccc(OC)c(OC)c1)NCc1nc(-c2ccc(OC)cc2)n[nH]1.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is KCEBQKGFEQCIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3.HI/c1-23-22(24-12-11-15-5-10-18(30-3)19(13-15)31-4)25-14-20-26-21(28-27-20)16-6-8-17(29-2)9-7-16;/h5-10,13H,11-12,14H2,1-4H3,(H2,23,24,25)(H,26,27,28);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 552.42 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111215008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).