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

C16H28F3IN4O3 — CID 111500122

IUPACethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C16H27F3N4O3.HI/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);1H
InChIKeyCDPCOPJPJHUTOI-UHFFFAOYSA-N
MW508.32 g/mol
LogP1.87
Rot. Bonds6

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

ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111500122) has the molecular formula C16H28F3IN4O3 and a molecular weight of 508.32 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
PubChem CID111500122
Molecular FormulaC16H28F3IN4O3
Molecular Weight508.32 g/mol
Exact Mass508.12
IUPAC Nameethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
SMILESCCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1.I
InChIInChI=1S/C16H27F3N4O3.HI/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);1H
InChIKeyCDPCOPJPJHUTOI-UHFFFAOYSA-N
XLogP1.87
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.32
LogP ≤ 51.87
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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
ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155473
ethyl 1-[N'-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate
CID 111155474

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;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111500122) is ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide is CCN/C(=N\CC(=O)N(C)CC(F)(F)F)N1CCC(C(=O)OCC)CC1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
The InChIKey is CDPCOPJPJHUTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3N4O3.HI/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);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[2-[methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 508.32 g/mol, XLogP of 1.87, 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;hydroiodide is sourced from PubChem (CID 111500122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).