ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate

C15H25F3N4O3 — CID 111500115

IUPACethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H25F3N4O3/c1-4-25-13(24)11-5-7-22(8-6-11)14(19-2)20-9-12(23)21(3)10-15(16,17)18/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyOGRZSNKSAQFZPR-UHFFFAOYSA-N
MW366.38 g/mol
LogP0.86
Rot. Bonds5

About ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111500115) has the molecular formula C15H25F3N4O3 and a molecular weight of 366.38 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111500115
Molecular FormulaC15H25F3N4O3
Molecular Weight366.38 g/mol
Exact Mass366.19
IUPAC Nameethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H25F3N4O3/c1-4-25-13(24)11-5-7-22(8-6-11)14(19-2)20-9-12(23)21(3)10-15(16,17)18/h11H,4-10H2,1-3H3,(H,19,20)
InChIKeyOGRZSNKSAQFZPR-UHFFFAOYSA-N
XLogP0.86
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidin-1-ium-4-carboxylate
CID 8773025
Ethyl 1-[2-oxo-2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]piperidine-4-carboxylate
CID 8773026
Ethyl 1-[2-(2,2,2-trifluoroethylamino)acetyl]piperidine-4-carboxylate
CID 78914744
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155002
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155344
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155383
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155384
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155751
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155752
methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252246
methyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111252247
methyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253320

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111500115) is ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCC(=O)N(C)CC(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is OGRZSNKSAQFZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O3/c1-4-25-13(24)11-5-7-22(8-6-11)14(19-2)20-9-12(23)21(3)10-15(16,17)18/h11H,4-10H2,1-3H3,(H,19,20).
What are the key properties of ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 366.38 g/mol, XLogP of 0.86, 5 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-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111500115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).