1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

C25H37IN4O2 — CID 110052473

About 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide

1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (PubChem CID 110052473) has the molecular formula C25H37IN4O2 and a molecular weight of 552.50 g/mol. Its IUPAC name is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 110052473
• Molecular Formula: C25H37IN4O2
• Molecular Weight: 552.50 g/mol
• Exact Mass: 552.20
• IUPAC Name: 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
• SMILES: I.OC1CCN(Cc2ccccc2C/N=C(\NCCc2ccco2)NC2CCCCC2)C1
• InChI: InChI=1S/C25H36N4O2.HI/c30-23-13-15-29(19-23)18-21-8-5-4-7-20(21)17-27-25(28-22-9-2-1-3-10-22)26-14-12-24-11-6-16-31-24;/h4-8,11,16,22-23,30H,1-3,9-10,12-15,17-19H2,(H2,26,27,28);1H
• InChIKey: IZRXACLLIBMNAX-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 73.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.50
LogP ≤ 5	4.07
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 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide (CID 110052473) is 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is I.OC1CCN(Cc2ccccc2C/N=C(\NCCc2ccco2)NC2CCCCC2)C1.

What is the InChIKey of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

The InChIKey is IZRXACLLIBMNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O2.HI/c30-23-13-15-29(19-23)18-21-8-5-4-7-20(21)17-27-25(28-22-9-2-1-3-10-22)26-14-12-24-11-6-16-31-24;/h4-8,11,16,22-23,30H,1-3,9-10,12-15,17-19H2,(H2,26,27,28);1H.

What are the key properties of 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide?

1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 552.50 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-3-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110052473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).