1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

C18H30F3IN4O2 — CID 111398558

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111398558) has the molecular formula C18H30F3IN4O2 and a molecular weight of 518.36 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111398558
• Molecular Formula: C18H30F3IN4O2
• Molecular Weight: 518.36 g/mol
• Exact Mass: 518.14
• IUPAC Name: 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCc1ccco1.I
• InChI: InChI=1S/C18H29F3N4O2.HI/c1-2-22-17(23-7-4-9-26-13-16-5-3-10-27-16)24-11-15-6-8-25(12-15)14-18(19,20)21;/h3,5,10,15H,2,4,6-9,11-14H2,1H3,(H2,22,23,24);1H
• InChIKey: VHISLEIWIKTIEL-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.36
LogP ≤ 5	3.24
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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111398558) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCc1ccco1.I.

What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

The InChIKey is VHISLEIWIKTIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O2.HI/c1-2-22-17(23-7-4-9-26-13-16-5-3-10-27-16)24-11-15-6-8-25(12-15)14-18(19,20)21;/h3,5,10,15H,2,4,6-9,11-14H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 518.36 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111398558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).