1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C19H37F3IN5O — CID 111968096

About 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111968096) has the molecular formula C19H37F3IN5O and a molecular weight of 535.44 g/mol. Its IUPAC name is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111968096
• Molecular Formula: C19H37F3IN5O
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.20
• IUPAC Name: 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCOCC1)NCCC1CCN(CC(F)(F)F)CC1.I
• InChI: InChI=1S/C19H36F3N5O.HI/c1-2-23-18(24-7-3-9-26-12-14-28-15-13-26)25-8-4-17-5-10-27(11-6-17)16-19(20,21)22;/h17H,2-16H2,1H3,(H2,23,24,25);1H
• InChIKey: FZTLKDRJURXUHV-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 52.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	2.55
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-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111968096) is 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCOCC1)NCCC1CCN(CC(F)(F)F)CC1.I.

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

The InChIKey is FZTLKDRJURXUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36F3N5O.HI/c1-2-23-18(24-7-3-9-26-12-14-28-15-13-26)25-8-4-17-5-10-27(11-6-17)16-19(20,21)22;/h17H,2-16H2,1H3,(H2,23,24,25);1H.

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

1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 535.44 g/mol, XLogP of 2.55, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-(3-morpholin-4-ylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111968096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).