2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C21H34F3IN4O — CID 111999114

About 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111999114) has the molecular formula C21H34F3IN4O and a molecular weight of 542.43 g/mol. Its IUPAC name is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• PubChem CID: 111999114
• Molecular Formula: C21H34F3IN4O
• Molecular Weight: 542.43 g/mol
• Exact Mass: 542.17
• IUPAC Name: 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)NCCC(F)(F)F.I
• InChI: InChI=1S/C21H33F3N4O.HI/c1-2-25-20(27-13-11-21(22,23)24)26-12-6-16-29-19-9-14-28(15-10-19)17-18-7-4-3-5-8-18;/h3-5,7-8,19H,2,6,9-17H2,1H3,(H2,25,26,27);1H
• InChIKey: RMJSQCGSXVELFF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.43
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111999114) is 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CCCOC1CCN(Cc2ccccc2)CC1)NCCC(F)(F)F.I.

What is the InChIKey of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

The InChIKey is RMJSQCGSXVELFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O.HI/c1-2-25-20(27-13-11-21(22,23)24)26-12-6-16-29-19-9-14-28(15-10-19)17-18-7-4-3-5-8-18;/h3-5,7-8,19H,2,6,9-17H2,1H3,(H2,25,26,27);1H.

What are the key properties of 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?

2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 542.43 g/mol, XLogP of 4.18, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1-benzylpiperidin-4-yl)oxypropyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111999114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).