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

C17H31F3N4O2 — CID 110994393

IUPACethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H31F3N4O2/c1-4-21-16(22-9-7-10-23(3)13-17(18,19)20)24-11-6-8-14(12-24)15(25)26-5-2/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyOTHGDZVYIQAWIC-UHFFFAOYSA-N
MW380.46 g/mol
LogP2.11
Rot. Bonds8

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

ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate (PubChem CID 110994393) has the molecular formula C17H31F3N4O2 and a molecular weight of 380.46 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate
PubChem CID110994393
Molecular FormulaC17H31F3N4O2
Molecular Weight380.46 g/mol
Exact Mass380.24
IUPAC Nameethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCCC(C(=O)OCC)C1
InChIInChI=1S/C17H31F3N4O2/c1-4-21-16(22-9-7-10-23(3)13-17(18,19)20)24-11-6-8-14(12-24)15(25)26-5-2/h14H,4-13H2,1-3H3,(H,21,22)
InChIKeyOTHGDZVYIQAWIC-UHFFFAOYSA-N
XLogP2.11
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 52.11
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-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate (CID 110994393) is ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCCC(C(=O)OCC)C1.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate?
The InChIKey is OTHGDZVYIQAWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31F3N4O2/c1-4-21-16(22-9-7-10-23(3)13-17(18,19)20)24-11-6-8-14(12-24)15(25)26-5-2/h14H,4-13H2,1-3H3,(H,21,22).
What are the key properties of ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate?
ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate has a molecular weight of 380.46 g/mol, XLogP of 2.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[N-ethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate is sourced from PubChem (CID 110994393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).