1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide

C24H36IN3O3 — CID 110059523

About 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide

1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 110059523) has the molecular formula C24H36IN3O3 and a molecular weight of 541.47 g/mol. Its IUPAC name is 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110059523
• Molecular Formula: C24H36IN3O3
• Molecular Weight: 541.47 g/mol
• Exact Mass: 541.18
• IUPAC Name: 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: CC(C)COc1ccc(C(C)N/C(=N/CC2CCOC2)NCCc2ccco2)cc1.I
• InChI: InChI=1S/C24H35N3O3.HI/c1-18(2)16-30-23-8-6-21(7-9-23)19(3)27-24(26-15-20-11-14-28-17-20)25-12-10-22-5-4-13-29-22;/h4-9,13,18-20H,10-12,14-17H2,1-3H3,(H2,25,26,27);1H
• InChIKey: IJWVCOTWNMYXLA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.47
LogP ≤ 5	4.81
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-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 110059523) is 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide is CC(C)COc1ccc(C(C)N/C(=N/CC2CCOC2)NCCc2ccco2)cc1.I.

What is the InChIKey of 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is IJWVCOTWNMYXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O3.HI/c1-18(2)16-30-23-8-6-21(7-9-23)19(3)27-24(26-15-20-11-14-28-17-20)25-12-10-22-5-4-13-29-22;/h4-9,13,18-20H,10-12,14-17H2,1-3H3,(H2,25,26,27);1H.

What are the key properties of 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide?

1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 541.47 g/mol, XLogP of 4.81, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(furan-2-yl)ethyl]-3-[1-[4-(2-methylpropoxy)phenyl]ethyl]-2-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110059523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).