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

C16H27F3N4O3 — CID 111500123

IUPACethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H27F3N4O3/c1-4-20-15(21-10-13(24)22(3)11-16(17,18)19)23-8-6-12(7-9-23)14(25)26-5-2/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyTWBAFEIGKFUTCP-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.25
Rot. Bonds6

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

ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111500123) has the molecular formula C16H27F3N4O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111500123
Molecular FormulaC16H27F3N4O3
Molecular Weight380.41 g/mol
Exact Mass380.20
IUPAC Nameethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C16H27F3N4O3/c1-4-20-15(21-10-13(24)22(3)11-16(17,18)19)23-8-6-12(7-9-23)14(25)26-5-2/h12H,4-11H2,1-3H3,(H,20,21)
InChIKeyTWBAFEIGKFUTCP-UHFFFAOYSA-N
XLogP1.25
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.25
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'}

Analyze ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]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 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
2-[[ethylamino-[methyl-[2-(oxan-4-yl)ethyl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide;hydroiodide
CID 109716454
2-[[ethylamino-[methyl-[2-(oxan-4-yl)ethyl]amino]methylidene]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 109716455
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
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155384
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155471
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate
CID 111155472

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111500123) is ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is TWBAFEIGKFUTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O3/c1-4-20-15(21-10-13(24)22(3)11-16(17,18)19)23-8-6-12(7-9-23)14(25)26-5-2/h12H,4-11H2,1-3H3,(H,20,21).
What are the key properties of ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 380.41 g/mol, XLogP of 1.25, 6 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'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111500123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).