1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

C19H25F3IN3O3 — CID 111398750

About 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111398750) has the molecular formula C19H25F3IN3O3 and a molecular weight of 527.33 g/mol. Its IUPAC name is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111398750
• Molecular Formula: C19H25F3IN3O3
• Molecular Weight: 527.33 g/mol
• Exact Mass: 527.09
• IUPAC Name: 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCc1ccco1)NCc1cccc(OCC(F)(F)F)c1.I
• InChI: InChI=1S/C19H24F3N3O3.HI/c1-23-18(24-8-4-9-26-13-17-7-3-10-27-17)25-12-15-5-2-6-16(11-15)28-14-19(20,21)22;/h2-3,5-7,10-11H,4,8-9,12-14H2,1H3,(H2,23,24,25);1H
• InChIKey: RDWFNTDGVHJFQP-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 68.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111398750) is 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCCOCc1ccco1)NCc1cccc(OCC(F)(F)F)c1.I.

What is the InChIKey of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is RDWFNTDGVHJFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N3O3.HI/c1-23-18(24-8-4-9-26-13-17-7-3-10-27-17)25-12-15-5-2-6-16(11-15)28-14-19(20,21)22;/h2-3,5-7,10-11H,4,8-9,12-14H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide?

1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 527.33 g/mol, XLogP of 4.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(furan-2-ylmethoxy)propyl]-2-methyl-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111398750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).