1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

C21H35F3IN5 — CID 110986811

About 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (PubChem CID 110986811) has the molecular formula C21H35F3IN5 and a molecular weight of 541.44 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
• PubChem CID: 110986811
• Molecular Formula: C21H35F3IN5
• Molecular Weight: 541.44 g/mol
• Exact Mass: 541.19
• IUPAC Name: 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCN(Cc2ccccc2)CC1.I
• InChI: InChI=1S/C21H34F3N5.HI/c1-3-25-20(26-12-7-13-28(2)17-21(22,23)24)27-19-10-14-29(15-11-19)16-18-8-5-4-6-9-18;/h4-6,8-9,19H,3,7,10-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: RGAPNHMZKBVHGB-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.44
LogP ≤ 5	3.71
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 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide (CID 110986811) is 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)NC1CCN(Cc2ccccc2)CC1.I.

What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide?

The InChIKey is RGAPNHMZKBVHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N5.HI/c1-3-25-20(26-12-7-13-28(2)17-21(22,23)24)27-19-10-14-29(15-11-19)16-18-8-5-4-6-9-18;/h4-6,8-9,19H,3,7,10-17H2,1-2H3,(H2,25,26,27);1H.

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

1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide has a molecular weight of 541.44 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzylpiperidin-4-yl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide is sourced from PubChem (CID 110986811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).