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

C16H29F3IN3O3 — CID 110993318

IUPACethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C16H28F3N3O3.HI/c1-3-20-15(21-8-6-10-24-12-16(17,18)19)22-9-5-7-13(11-22)14(23)25-4-2;/h13H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyUADHQPHJHNEVRD-UHFFFAOYSA-N
MW495.32 g/mol
LogP2.81
Rot. Bonds8

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

ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110993318) has the molecular formula C16H29F3IN3O3 and a molecular weight of 495.32 g/mol. Its IUPAC name is ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110993318
Molecular FormulaC16H29F3IN3O3
Molecular Weight495.32 g/mol
Exact Mass495.12
IUPAC Nameethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)N1CCCC(C(=O)OCC)C1.I
InChIInChI=1S/C16H28F3N3O3.HI/c1-3-20-15(21-8-6-10-24-12-16(17,18)19)22-9-5-7-13(11-22)14(23)25-4-2;/h13H,3-12H2,1-2H3,(H,20,21);1H
InChIKeyUADHQPHJHNEVRD-UHFFFAOYSA-N
XLogP2.81
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 52.81
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110993318) is ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)N1CCCC(C(=O)OCC)C1.I.
What is the InChIKey of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is UADHQPHJHNEVRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28F3N3O3.HI/c1-3-20-15(21-8-6-10-24-12-16(17,18)19)22-9-5-7-13(11-22)14(23)25-4-2;/h13H,3-12H2,1-2H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N-ethyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 495.32 g/mol, XLogP of 2.81, 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-(2,2,2-trifluoroethoxy)propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110993318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).