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

C15H28F3N5O2 — CID 111838339

IUPACethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O2/c1-4-25-14(24)23-8-5-12(6-9-23)21-13(19-2)20-7-10-22(3)11-15(16,17)18/h12H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyCBBUAOUWHKNRAL-UHFFFAOYSA-N
MW367.42 g/mol
LogP1.27
Rot. Bonds6

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

ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111838339) has the molecular formula C15H28F3N5O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111838339
Molecular FormulaC15H28F3N5O2
Molecular Weight367.42 g/mol
Exact Mass367.22
IUPAC Nameethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCN(C)CC(F)(F)F)CC1
InChIInChI=1S/C15H28F3N5O2/c1-4-25-14(24)23-8-5-12(6-9-23)21-13(19-2)20-7-10-22(3)11-15(16,17)18/h12H,4-11H2,1-3H3,(H2,19,20,21)
InChIKeyCBBUAOUWHKNRAL-UHFFFAOYSA-N
XLogP1.27
TPSA69.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

ethyl 4-[[N-[3-(dimethylamino)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328247
ethyl 4-[[N-[7-(dimethylamino)heptyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327668
ethyl 4-[[N'-methyl-N-[2-(2-methylpropanoylamino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328360
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
1-cyclopentyl-2-methyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111833888
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164
ethyl 4-[[N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111066494
ethyl 4-[[N-(3-cyclopentylpropyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327224
ethyl 4-[[N-(cyclopropylmethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327488
ethyl 4-[[N'-methyl-N-(3-methylbutyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327291
ethyl 4-[[N-(5,5-dimethylhexyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111330207

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111838339) is ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCN(C)CC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is CBBUAOUWHKNRAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N5O2/c1-4-25-14(24)23-8-5-12(6-9-23)21-13(19-2)20-7-10-22(3)11-15(16,17)18/h12H,4-11H2,1-3H3,(H2,19,20,21).
What are the key properties of ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 367.42 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-methyl-N-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111838339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).