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

C15H27F3IN3O3 — CID 110993316

IUPACethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCOCC(F)(F)F)C1.I
InChIInChI=1S/C15H26F3N3O3.HI/c1-3-24-13(22)12-6-4-8-21(10-12)14(19-2)20-7-5-9-23-11-15(16,17)18;/h12H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyXGDLZSRXSORSRI-UHFFFAOYSA-N
MW481.30 g/mol
LogP2.42
Rot. Bonds7

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

ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993316) has the molecular formula C15H27F3IN3O3 and a molecular weight of 481.30 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993316
Molecular FormulaC15H27F3IN3O3
Molecular Weight481.30 g/mol
Exact Mass481.10
IUPAC Nameethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCOCC(F)(F)F)C1.I
InChIInChI=1S/C15H26F3N3O3.HI/c1-3-24-13(22)12-6-4-8-21(10-12)14(19-2)20-7-5-9-23-11-15(16,17)18;/h12H,3-11H2,1-2H3,(H,19,20);1H
InChIKeyXGDLZSRXSORSRI-UHFFFAOYSA-N
XLogP2.42
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.30
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993316) is ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCCCOCC(F)(F)F)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is XGDLZSRXSORSRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O3.HI/c1-3-24-13(22)12-6-4-8-21(10-12)14(19-2)20-7-5-9-23-11-15(16,17)18;/h12H,3-11H2,1-2H3,(H,19,20);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 481.30 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).