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

C17H33F3IN5O — CID 111822490

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

2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111822490) has the molecular formula C17H33F3IN5O and a molecular weight of 507.38 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111822490
• Molecular Formula: C17H33F3IN5O
• Molecular Weight: 507.38 g/mol
• Exact Mass: 507.17
• IUPAC Name: 2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
• SMILES: I.N/C(=N\CCCN1CCOCC1)NCCC1CCN(CC(F)(F)F)CC1
• InChI: InChI=1S/C17H32F3N5O.HI/c18-17(19,20)14-25-8-3-15(4-9-25)2-6-23-16(21)22-5-1-7-24-10-12-26-13-11-24;/h15H,1-14H2,(H3,21,22,23);1H
• InChIKey: DXXSNGNYXAEHBI-UHFFFAOYSA-N
• XLogP: 1.90
• TPSA: 66.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.38
LogP ≤ 5	1.90
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 2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111822490) is 2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

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

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

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

The InChIKey is DXXSNGNYXAEHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O.HI/c18-17(19,20)14-25-8-3-15(4-9-25)2-6-23-16(21)22-5-1-7-24-10-12-26-13-11-24;/h15H,1-14H2,(H3,21,22,23);1H.

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

2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-morpholin-4-ylpropyl)-1-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111822490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).