ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate

C15H26F3N3O3 — CID 111155752

IUPACethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O3/c1-3-24-13(22)12-5-8-21(9-6-12)14(19-2)20-7-4-10-23-11-15(16,17)18/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyGUFOZFVFIBEVGT-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.81
Rot. Bonds7

About ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155752) has the molecular formula C15H26F3N3O3 and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155752
Molecular FormulaC15H26F3N3O3
Molecular Weight353.39 g/mol
Exact Mass353.19
IUPAC Nameethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCCOCC(F)(F)F)CC1
InChIInChI=1S/C15H26F3N3O3/c1-3-24-13(22)12-5-8-21(9-6-12)14(19-2)20-7-4-10-23-11-15(16,17)18/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyGUFOZFVFIBEVGT-UHFFFAOYSA-N
XLogP1.81
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.81
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'}

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Related Compounds

methyl 4-methyl-1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]pyrrolidine-3-carboxylate
CID 109630459
methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate;hydroiodide
CID 109631567
methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate
CID 109631568
methyl 1-[N-ethyl-N'-(5,5,5-trifluoropentyl)carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109631582
methyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109631687
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate;hydroiodide
CID 109633260
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109633261
methyl 4-methyl-1-[N'-methyl-N-(5,5,5-trifluoropentyl)carbamimidoyl]pyrrolidine-3-carboxylate
CID 109633866
ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 109848609
ethyl (3S)-1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-3-carboxylate
CID 109848610
ethyl (3R)-1-[N'-(2,2-difluoroethyl)-N-ethylcarbamimidoyl]piperidine-3-carboxylate
CID 109848847
ethyl (3R)-1-[N-(2,2-difluoroethyl)-N'-methylcarbamimidoyl]piperidine-3-carboxylate
CID 109848875

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111155752) is ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCCOCC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is GUFOZFVFIBEVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O3/c1-3-24-13(22)12-5-8-21(9-6-12)14(19-2)20-7-4-10-23-11-15(16,17)18/h12H,3-11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 1.81, 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-4-carboxylate is sourced from PubChem (CID 111155752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).