ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate

C15H26F3N3O3 — CID 110993317

IUPACethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCOCC(F)(F)F)C1
InChIInChI=1S/C15H26F3N3O3/c1-3-24-13(22)12-6-4-8-21(10-12)14(19-2)20-7-5-9-23-11-15(16,17)18/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyXPNSUOAWORKOJE-UHFFFAOYSA-N
MW353.39 g/mol
LogP1.81
Rot. Bonds7

About ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate

ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110993317) has the molecular formula C15H26F3N3O3 and a molecular weight of 353.39 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110993317
Molecular FormulaC15H26F3N3O3
Molecular Weight353.39 g/mol
Exact Mass353.19
IUPAC Nameethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCOCC(F)(F)F)C1
InChIInChI=1S/C15H26F3N3O3/c1-3-24-13(22)12-6-4-8-21(10-12)14(19-2)20-7-5-9-23-11-15(16,17)18/h12H,3-11H2,1-2H3,(H,19,20)
InChIKeyXPNSUOAWORKOJE-UHFFFAOYSA-N
XLogP1.81
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 51.81
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate (CID 110993317) is ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(/C(=N/C)NCCCOCC(F)(F)F)C1.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is XPNSUOAWORKOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F3N3O3/c1-3-24-13(22)12-6-4-8-21(10-12)14(19-2)20-7-5-9-23-11-15(16,17)18/h12H,3-11H2,1-2H3,(H,19,20).
What are the key properties of ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 353.39 g/mol, XLogP of 1.81, 7 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-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110993317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).