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

C18H26F3N5O2 — CID 111156381

IUPACethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCCNc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N5O2/c1-3-28-16(27)13-6-11-26(12-7-13)17(22-2)25-10-9-24-15-14(18(19,20)21)5-4-8-23-15/h4-5,8,13H,3,6-7,9-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyALUKWOVLHNXKIH-UHFFFAOYSA-N
MW401.43 g/mol
LogP2.36
Rot. Bonds6

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

ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111156381) has the molecular formula C18H26F3N5O2 and a molecular weight of 401.43 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111156381
Molecular FormulaC18H26F3N5O2
Molecular Weight401.43 g/mol
Exact Mass401.20
IUPAC Nameethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(/C(=N\C)NCCNc2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C18H26F3N5O2/c1-3-28-16(27)13-6-11-26(12-7-13)17(22-2)25-10-9-24-15-14(18(19,20)21)5-4-8-23-15/h4-5,8,13H,3,6-7,9-12H2,1-2H3,(H,22,25)(H,23,24)
InChIKeyALUKWOVLHNXKIH-UHFFFAOYSA-N
XLogP2.36
TPSA78.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)benzoyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155284
ethyl 1-[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111155622
N',3,3-trimethyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]pyrrolidine-1-carboximidamide
CID 111739126
ethyl 1-[N-[2-(2-fluorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111156859
ethyl 1-[N'-methyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155058
ethyl 1-[N'-methyl-N-(3,3,3-trifluoropropyl)carbamimidoyl]piperidine-4-carboxylate
CID 111983779
ethyl 1-[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111157965
ethyl 1-[N'-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155056
ethyl 1-[N'-methyl-N-(quinolin-8-ylmethyl)carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155211
ethyl 1-[N-[2-[(2-chlorobenzoyl)amino]ethyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111155754
ethyl 4-[[N-ethyl-N'-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111329029
ethyl 1-[N-[2-(2-chlorophenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111156880

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate (CID 111156381) is ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(/C(=N\C)NCCNc2ncccc2C(F)(F)F)CC1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is ALUKWOVLHNXKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N5O2/c1-3-28-16(27)13-6-11-26(12-7-13)17(22-2)25-10-9-24-15-14(18(19,20)21)5-4-8-23-15/h4-5,8,13H,3,6-7,9-12H2,1-2H3,(H,22,25)(H,23,24).
What are the key properties of ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate?
ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N'-methyl-N-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111156381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).