ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C17H32F3IN4O2 — CID 111155001

About ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111155001) has the molecular formula C17H32F3IN4O2 and a molecular weight of 508.37 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111155001
• Molecular Formula: C17H32F3IN4O2
• Molecular Weight: 508.37 g/mol
• Exact Mass: 508.15
• IUPAC Name: ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1.I
• InChI: InChI=1S/C17H31F3N4O2.HI/c1-4-21-16(22-9-6-10-23(3)13-17(18,19)20)24-11-7-14(8-12-24)15(25)26-5-2;/h14H,4-13H2,1-3H3,(H,21,22);1H
• InChIKey: KQPVBMHTTYGKMT-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.37
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
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 ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111155001) is ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1.I.

What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The InChIKey is KQPVBMHTTYGKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2.HI/c1-4-21-16(22-9-6-10-23(3)13-17(18,19)20)24-11-7-14(8-12-24)15(25)26-5-2;/h14H,4-13H2,1-3H3,(H,21,22);1H.

What are the key properties of ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 508.37 g/mol, XLogP of 2.73, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111155001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).