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

C25H37IN4O3 — CID 110053137

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

1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110053137) has the molecular formula C25H37IN4O3 and a molecular weight of 568.50 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110053137
• Molecular Formula: C25H37IN4O3
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.19
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide
• SMILES: I.OC1CCN(Cc2ccccc2C/N=C(\NCCc2ccco2)NCC2CCCCO2)C1
• InChI: InChI=1S/C25H36N4O3.HI/c30-22-11-13-29(19-22)18-21-7-2-1-6-20(21)16-27-25(26-12-10-23-9-5-15-31-23)28-17-24-8-3-4-14-32-24;/h1-2,5-7,9,15,22,24,30H,3-4,8,10-14,16-19H2,(H2,26,27,28);1H
• InChIKey: ZUJAMDYJPZCPHT-UHFFFAOYSA-N
• XLogP: 3.31
• TPSA: 82.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.50
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide (CID 110053137) is 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is I.OC1CCN(Cc2ccccc2C/N=C(\NCCc2ccco2)NCC2CCCCO2)C1.

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

The InChIKey is ZUJAMDYJPZCPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3.HI/c30-22-11-13-29(19-22)18-21-7-2-1-6-20(21)16-27-25(26-12-10-23-9-5-15-31-23)28-17-24-8-3-4-14-32-24;/h1-2,5-7,9,15,22,24,30H,3-4,8,10-14,16-19H2,(H2,26,27,28);1H.

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

1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 568.50 g/mol, XLogP of 3.31, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-3-(oxan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110053137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).