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

C16H30F3IN4O2 — CID 110994390

IUPACethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCN(C)CC(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-4-25-14(24)13-7-5-10-23(11-13)15(20-2)21-8-6-9-22(3)12-16(17,18)19;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyRTGLNJQXXQZEHG-UHFFFAOYSA-N
MW494.34 g/mol
LogP2.34
Rot. Bonds7

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

ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (PubChem CID 110994390) has the molecular formula C16H30F3IN4O2 and a molecular weight of 494.34 g/mol. Its IUPAC name is ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.

Molecular Properties

Compound Nameethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
PubChem CID110994390
Molecular FormulaC16H30F3IN4O2
Molecular Weight494.34 g/mol
Exact Mass494.14
IUPAC Nameethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide
SMILESCCOC(=O)C1CCCN(/C(=N/C)NCCCN(C)CC(F)(F)F)C1.I
InChIInChI=1S/C16H29F3N4O2.HI/c1-4-25-14(24)13-7-5-10-23(11-13)15(20-2)21-8-6-9-22(3)12-16(17,18)19;/h13H,4-12H2,1-3H3,(H,20,21);1H
InChIKeyRTGLNJQXXQZEHG-UHFFFAOYSA-N
XLogP2.34
TPSA57.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.34
LogP ≤ 52.34
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'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The IUPAC name of ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide (CID 110994390) is ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide.
What is the SMILES notation for ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The canonical SMILES for ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is CCOC(=O)C1CCCN(/C(=N/C)NCCCN(C)CC(F)(F)F)C1.I.
What is the InChIKey of ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
The InChIKey is RTGLNJQXXQZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N4O2.HI/c1-4-25-14(24)13-7-5-10-23(11-13)15(20-2)21-8-6-9-22(3)12-16(17,18)19;/h13H,4-12H2,1-3H3,(H,20,21);1H.
What are the key properties of ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide?
ethyl 1-[N'-methyl-N-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide has a molecular weight of 494.34 g/mol, XLogP of 2.34, 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-[methyl(2,2,2-trifluoroethyl)amino]propyl]carbamimidoyl]piperidine-3-carboxylate;hydroiodide is sourced from PubChem (CID 110994390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).