2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C23H29IN6O — CID 111563625

About 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111563625) has the molecular formula C23H29IN6O and a molecular weight of 532.43 g/mol. Its IUPAC name is 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111563625
• Molecular Formula: C23H29IN6O
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.14
• IUPAC Name: 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: Cc1nnc(CN/C(=N\Cc2ccccc2)NCCc2ccc3c(c2)CCO3)n1C.I
• InChI: InChI=1S/C23H28N6O.HI/c1-17-27-28-22(29(17)2)16-26-23(25-15-19-6-4-3-5-7-19)24-12-10-18-8-9-21-20(14-18)11-13-30-21;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H
• InChIKey: LBDAWKGOCBHRCA-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 76.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	3.15
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-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111563625) is 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is Cc1nnc(CN/C(=N\Cc2ccccc2)NCCc2ccc3c(c2)CCO3)n1C.I.

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

The InChIKey is LBDAWKGOCBHRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O.HI/c1-17-27-28-22(29(17)2)16-26-23(25-15-19-6-4-3-5-7-19)24-12-10-18-8-9-21-20(14-18)11-13-30-21;/h3-9,14H,10-13,15-16H2,1-2H3,(H2,24,25,26);1H.

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

2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111563625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).