ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate

C18H29F3N6O3 — CID 111163531

IUPACethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H29F3N6O3/c1-4-22-15(26-10-12-27(13-11-26)16(28)30-5-2)24-7-6-17(29,18(19,20)21)14-23-8-9-25(14)3/h8-9,29H,4-7,10-13H2,1-3H3,(H,22,24)
InChIKeyJZEBSKNRDOVLFB-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.30
Rot. Bonds6

About ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate

ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate (PubChem CID 111163531) has the molecular formula C18H29F3N6O3 and a molecular weight of 434.46 g/mol. Its IUPAC name is ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
PubChem CID111163531
Molecular FormulaC18H29F3N6O3
Molecular Weight434.46 g/mol
Exact Mass434.23
IUPAC Nameethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCN(C(=O)OCC)CC1
InChIInChI=1S/C18H29F3N6O3/c1-4-22-15(26-10-12-27(13-11-26)16(28)30-5-2)24-7-6-17(29,18(19,20)21)14-23-8-9-25(14)3/h8-9,29H,4-7,10-13H2,1-3H3,(H,22,24)
InChIKeyJZEBSKNRDOVLFB-UHFFFAOYSA-N
XLogP1.30
TPSA95.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

tert-butyl 4-[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111046704
N-ethyl-3-phenyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide
CID 111992473
N-ethyl-3-(2-methylpropyl)-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111995758
ethyl 4-[[(3R)-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butanoyl]amino]piperidine-1-carboxylate
CID 95143038
1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111002955
1-cyclohexyl-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110959368
N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 111046708
N'-methyl-N-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114676
1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111135029
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111997011
1-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110952015
1-(4-methylphenyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111046674

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate (CID 111163531) is ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N1CCN(C(=O)OCC)CC1.
What is the InChIKey of ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
The InChIKey is JZEBSKNRDOVLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N6O3/c1-4-22-15(26-10-12-27(13-11-26)16(28)30-5-2)24-7-6-17(29,18(19,20)21)14-23-8-9-25(14)3/h8-9,29H,4-7,10-13H2,1-3H3,(H,22,24).
What are the key properties of ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate?
ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate has a molecular weight of 434.46 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[N-ethyl-N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]piperazine-1-carboxylate is sourced from PubChem (CID 111163531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).