2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

C19H29IN4O3S — CID 111603464

About 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111603464) has the molecular formula C19H29IN4O3S and a molecular weight of 520.44 g/mol. Its IUPAC name is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111603464
• Molecular Formula: C19H29IN4O3S
• Molecular Weight: 520.44 g/mol
• Exact Mass: 520.10
• IUPAC Name: 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1oc2ccccc2c1C)NCC1CCN(S(C)(=O)=O)CC1.I
• InChI: InChI=1S/C19H28N4O3S.HI/c1-14-16-6-4-5-7-17(16)26-18(14)13-22-19(20-2)21-12-15-8-10-23(11-9-15)27(3,24)25;/h4-7,15H,8-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: REJMFFGZLHUPOD-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 86.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.44
LogP ≤ 5	2.70
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-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide (CID 111603464) is 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is C/N=C(/NCc1oc2ccccc2c1C)NCC1CCN(S(C)(=O)=O)CC1.I.

What is the InChIKey of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

The InChIKey is REJMFFGZLHUPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S.HI/c1-14-16-6-4-5-7-17(16)26-18(14)13-22-19(20-2)21-12-15-8-10-23(11-9-15)27(3,24)25;/h4-7,15H,8-13H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide?

2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 520.44 g/mol, XLogP of 2.70, 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-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111603464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).