methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H27F3IN3O3 — CID 111252316

About methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111252316) has the molecular formula C19H27F3IN3O3 and a molecular weight of 529.34 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111252316
• Molecular Formula: C19H27F3IN3O3
• Molecular Weight: 529.34 g/mol
• Exact Mass: 529.10
• IUPAC Name: methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1OCC(F)(F)F)N1CCC(C(=O)OC)CC1.I
• InChI: InChI=1S/C19H26F3N3O3.HI/c1-3-23-18(25-10-8-14(9-11-25)17(26)27-2)24-12-15-6-4-5-7-16(15)28-13-19(20,21)22;/h4-7,14H,3,8-13H2,1-2H3,(H,23,24);1H
• InChIKey: OETLMSNXMPYOJW-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 63.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.34
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111252316) is methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

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

The canonical SMILES for methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)N1CCC(C(=O)OC)CC1.I.

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

The InChIKey is OETLMSNXMPYOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3.HI/c1-3-23-18(25-10-8-14(9-11-25)17(26)27-2)24-12-15-6-4-5-7-16(15)28-13-19(20,21)22;/h4-7,14H,3,8-13H2,1-2H3,(H,23,24);1H.

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

methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 529.34 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[N-ethyl-N'-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111252316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).