2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide

C25H37IN4O2 — CID 110060291

About 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide (PubChem CID 110060291) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
• PubChem CID: 110060291
• Molecular Formula: C25H37IN4O2
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.20
• IUPAC Name: 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide
• SMILES: I.OC1CCCCC1N1CCC(N/C(=N/Cc2ccccc2)NCCc2ccco2)CC1
• InChI: InChI=1S/C25H36N4O2.HI/c30-24-11-5-4-10-23(24)29-16-13-21(14-17-29)28-25(26-15-12-22-9-6-18-31-22)27-19-20-7-2-1-3-8-20;/h1-3,6-9,18,21,23-24,30H,4-5,10-17,19H2,(H2,26,27,28);1H
• InChIKey: ITQXUUORHBKUDW-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
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-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide?

The IUPAC name of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide (CID 110060291) is 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide.

What is the SMILES notation for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide?

The canonical SMILES for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide is I.OC1CCCCC1N1CCC(N/C(=N/Cc2ccccc2)NCCc2ccco2)CC1.

What is the InChIKey of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide?

The InChIKey is ITQXUUORHBKUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c30-24-11-5-4-10-23(24)29-16-13-21(14-17-29)28-25(26-15-12-22-9-6-18-31-22)27-19-20-7-2-1-3-8-20;/h1-3,6-9,18,21,23-24,30H,4-5,10-17,19H2,(H2,26,27,28);1H.

What are the key properties of 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide?

2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-1-[2-(furan-2-yl)ethyl]-3-[1-(2-hydroxycyclohexyl)piperidin-4-yl]guanidine;hydroiodide is sourced from PubChem (CID 110060291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).