1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

C22H33IN4O2S — CID 111765174

About 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide

1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111765174) has the molecular formula C22H33IN4O2S and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111765174
• Molecular Formula: C22H33IN4O2S
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.14
• IUPAC Name: 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCS(=O)Cc1ccccc1)NCC(c1ccco1)N1CCCCC1.I
• InChI: InChI=1S/C22H32N4O2S.HI/c1-23-22(24-12-16-29(27)18-19-9-4-2-5-10-19)25-17-20(21-11-8-15-28-21)26-13-6-3-7-14-26;/h2,4-5,8-11,15,20H,3,6-7,12-14,16-18H2,1H3,(H2,23,24,25);1H
• InChIKey: WWJBJSSPFZNBJS-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 69.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	3.54
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 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111765174) is 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCS(=O)Cc1ccccc1)NCC(c1ccco1)N1CCCCC1.I.

What is the InChIKey of 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The InChIKey is WWJBJSSPFZNBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S.HI/c1-23-22(24-12-16-29(27)18-19-9-4-2-5-10-19)25-17-20(21-11-8-15-28-21)26-13-6-3-7-14-26;/h2,4-5,8-11,15,20H,3,6-7,12-14,16-18H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide?

1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 3.54, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-benzylsulfinylethyl)-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111765174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).