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

C16H28F3N3O3 — CID 111155344

IUPACethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H28F3N3O3/c1-3-20-15(21-8-5-11-24-12-16(17,18)19)22-9-6-13(7-10-22)14(23)25-4-2/h13H,3-12H2,1-2H3,(H,20,21)
InChIKeyPNGSETHTFNSTIW-UHFFFAOYSA-N
MW367.41 g/mol
LogP2.20
Rot. Bonds8

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

ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155344) has the molecular formula C16H28F3N3O3 and a molecular weight of 367.41 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155344
Molecular FormulaC16H28F3N3O3
Molecular Weight367.41 g/mol
Exact Mass367.21
IUPAC Nameethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H28F3N3O3/c1-3-20-15(21-8-5-11-24-12-16(17,18)19)22-9-6-13(7-10-22)14(23)25-4-2/h13H,3-12H2,1-2H3,(H,20,21)
InChIKeyPNGSETHTFNSTIW-UHFFFAOYSA-N
XLogP2.20
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 52.20
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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'-[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
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
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993317
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
CID 110993318
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110993319
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994391
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994393

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111155344) is ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCOCC(F)(F)F)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is PNGSETHTFNSTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O3/c1-3-20-15(21-8-5-11-24-12-16(17,18)19)22-9-6-13(7-10-22)14(23)25-4-2/h13H,3-12H2,1-2H3,(H,20,21).
What are the key properties of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 367.41 g/mol, XLogP of 2.20, 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-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).