1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C20H34F3IN4O2 — CID 111969126

About 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111969126) has the molecular formula C20H34F3IN4O2 and a molecular weight of 546.42 g/mol. Its IUPAC name is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111969126
• Molecular Formula: C20H34F3IN4O2
• Molecular Weight: 546.42 g/mol
• Exact Mass: 546.17
• IUPAC Name: 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOCc1ccco1)NCCC1CCN(CC(F)(F)F)CC1.I
• InChI: InChI=1S/C20H33F3N4O2.HI/c1-2-24-19(25-9-4-13-28-15-18-5-3-14-29-18)26-10-6-17-7-11-27(12-8-17)16-20(21,22)23;/h3,5,14,17H,2,4,6-13,15-16H2,1H3,(H2,24,25,26);1H
• InChIKey: CJAOLGITVVAFAC-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.42
LogP ≤ 5	4.02
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-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111969126) is 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCOCc1ccco1)NCCC1CCN(CC(F)(F)F)CC1.I.

What is the InChIKey of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The InChIKey is CJAOLGITVVAFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F3N4O2.HI/c1-2-24-19(25-9-4-13-28-15-18-5-3-14-29-18)26-10-6-17-7-11-27(12-8-17)16-20(21,22)23;/h3,5,14,17H,2,4,6-13,15-16H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 546.42 g/mol, XLogP of 4.02, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111969126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).