ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate

C14H24F3N3O2 — CID 111983783

IUPACethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H24F3N3O2/c1-3-18-13(19-8-7-14(15,16)17)20-9-5-11(6-10-20)12(21)22-4-2/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyCUQNXFHJCUFSRA-UHFFFAOYSA-N
MW323.36 g/mol
LogP2.18
Rot. Bonds5

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

ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111983783) has the molecular formula C14H24F3N3O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
PubChem CID111983783
Molecular FormulaC14H24F3N3O2
Molecular Weight323.36 g/mol
Exact Mass323.18
IUPAC Nameethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCC(F)(F)F)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C14H24F3N3O2/c1-3-18-13(19-8-7-14(15,16)17)20-9-5-11(6-10-20)12(21)22-4-2/h11H,3-10H2,1-2H3,(H,18,19)
InChIKeyCUQNXFHJCUFSRA-UHFFFAOYSA-N
XLogP2.18
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)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

ethyl 4-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]butanoate
CID 109377129
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
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-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155001
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;hydroiodide
CID 111155343
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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate (CID 111983783) is ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCC(F)(F)F)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is CUQNXFHJCUFSRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3O2/c1-3-18-13(19-8-7-14(15,16)17)20-9-5-11(6-10-20)12(21)22-4-2/h11H,3-10H2,1-2H3,(H,18,19).
What are the key properties of ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 323.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111983783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).