ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate

C19H26F3N3O3 — CID 111155056

IUPACethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCOc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-3-27-17(26)14-7-10-25(11-8-14)18(23-2)24-9-12-28-16-6-4-5-15(13-16)19(20,21)22/h4-6,13-14H,3,7-12H2,1-2H3,(H,23,24)
InChIKeyZQYRBJLOSXHIJG-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.93
Rot. Bonds6

About ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate

ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111155056) has the molecular formula C19H26F3N3O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111155056
Molecular FormulaC19H26F3N3O3
Molecular Weight401.43 g/mol
Exact Mass401.19
IUPAC Nameethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N/C)NCCOc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H26F3N3O3/c1-3-27-17(26)14-7-10-25(11-8-14)18(23-2)24-9-12-28-16-6-4-5-15(13-16)19(20,21)22/h4-6,13-14H,3,7-12H2,1-2H3,(H,23,24)
InChIKeyZQYRBJLOSXHIJG-UHFFFAOYSA-N
XLogP2.93
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.93
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'}

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Related Compounds

ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
ethyl 1-[N-[2-(3-chlorophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155851
ethyl 1-[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155703
ethyl 1-[N-[2-(4-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157931
ethyl 1-[N'-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl 1-[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155159
ethyl 1-[N-[3-(4-methoxyphenoxy)propyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155884
methyl 1-[N-[2-(3-bromophenoxy)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111251983
ethyl 1-[N-[(3-butoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155721
ethyl 1-[N-[2-(3-methoxyphenyl)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157375
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111156381

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111155056) is ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N/C)NCCOc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ZQYRBJLOSXHIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O3/c1-3-27-17(26)14-7-10-25(11-8-14)18(23-2)24-9-12-28-16-6-4-5-15(13-16)19(20,21)22/h4-6,13-14H,3,7-12H2,1-2H3,(H,23,24).
What are the key properties of ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111155056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).