methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate

C16H29F3N4O2 — CID 111253635

IUPACmethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C16H29F3N4O2/c1-4-20-15(21-8-5-9-22(2)12-16(17,18)19)23-10-6-13(7-11-23)14(24)25-3/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyPNUZFNUTSVVYIK-UHFFFAOYSA-N
MW366.43 g/mol
LogP1.72
Rot. Bonds7

About methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111253635) has the molecular formula C16H29F3N4O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111253635
Molecular FormulaC16H29F3N4O2
Molecular Weight366.43 g/mol
Exact Mass366.22
IUPAC Namemethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C16H29F3N4O2/c1-4-20-15(21-8-5-9-22(2)12-16(17,18)19)23-10-6-13(7-11-23)14(24)25-3/h13H,4-12H2,1-3H3,(H,20,21)
InChIKeyPNUZFNUTSVVYIK-UHFFFAOYSA-N
XLogP1.72
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 51.72
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

methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate;hydroiodide
CID 109631567
methyl 4-methyl-1-[N'-methyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]pyrrolidine-3-carboxylate
CID 109631568
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate;hydroiodide
CID 109633260
methyl 1-[N-ethyl-N'-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]carbamimidoyl]-4-methylpyrrolidine-3-carboxylate
CID 109633261
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155001
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155002
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155343
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155344
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155383
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111155384
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155471
ethyl 1-[N'-methyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamimidoyl]piperidine-4-carboxylate
CID 111155472

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate (CID 111253635) is methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is PNUZFNUTSVVYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2/c1-4-20-15(21-8-5-9-22(2)12-16(17,18)19)23-10-6-13(7-11-23)14(24)25-3/h13H,4-12H2,1-3H3,(H,20,21).
What are the key properties of methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 366.43 g/mol, XLogP of 1.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111253635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).