1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

C20H31IN6O2 — CID 111518614

About 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (PubChem CID 111518614) has the molecular formula C20H31IN6O2 and a molecular weight of 514.41 g/mol. Its IUPAC name is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111518614
• Molecular Formula: C20H31IN6O2
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.16
• IUPAC Name: 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide
• SMILES: CCOc1cc2c(cc1CN/C(=N/C)NCCCCn1cnnc1)OC(C)C2.I
• InChI: InChI=1S/C20H30N6O2.HI/c1-4-27-18-10-16-9-15(2)28-19(16)11-17(18)12-23-20(21-3)22-7-5-6-8-26-13-24-25-14-26;/h10-11,13-15H,4-9,12H2,1-3H3,(H2,21,22,23);1H
• InChIKey: RITUJYUSZYEMFX-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 85.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide (CID 111518614) is 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is CCOc1cc2c(cc1CN/C(=N/C)NCCCCn1cnnc1)OC(C)C2.I.

What is the InChIKey of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

The InChIKey is RITUJYUSZYEMFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O2.HI/c1-4-27-18-10-16-9-15(2)28-19(16)11-17(18)12-23-20(21-3)22-7-5-6-8-26-13-24-25-14-26;/h10-11,13-15H,4-9,12H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide?

1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-2-methyl-3-[4-(1,2,4-triazol-4-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111518614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).