2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide

C22H24IN5O — CID 111602622

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111602622) has the molecular formula C22H24IN5O and a molecular weight of 501.37 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111602622
• Molecular Formula: C22H24IN5O
• Molecular Weight: 501.37 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ccn(-c2ccccc2)n1)NCc1oc2ccccc2c1C.I
• InChI: InChI=1S/C22H23N5O.HI/c1-16-19-10-6-7-11-20(19)28-21(16)15-25-22(23-2)24-14-17-12-13-27(26-17)18-8-4-3-5-9-18;/h3-13H,14-15H2,1-2H3,(H2,23,24,25);1H
• InChIKey: XQQNZUDQXLZHFQ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 67.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.37
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111602622) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccn(-c2ccccc2)n1)NCc1oc2ccccc2c1C.I.

What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is XQQNZUDQXLZHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O.HI/c1-16-19-10-6-7-11-20(19)28-21(16)15-25-22(23-2)24-14-17-12-13-27(26-17)18-8-4-3-5-9-18;/h3-13H,14-15H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 501.37 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111602622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).