N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide

C15H30F3IN4 — CID 111739855

IUPACN-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C)(C)C1.I
InChIInChI=1S/C15H29F3N4.HI/c1-5-19-13(22-10-7-14(2,3)11-22)20-8-6-9-21(4)12-15(16,17)18;/h5-12H2,1-4H3,(H,19,20);1H
InChIKeyZIPCSLRDXADVMZ-UHFFFAOYSA-N
MW450.33 g/mol
LogP3.19
Rot. Bonds6

About N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111739855) has the molecular formula C15H30F3IN4 and a molecular weight of 450.33 g/mol. Its IUPAC name is N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111739855
Molecular FormulaC15H30F3IN4
Molecular Weight450.33 g/mol
Exact Mass450.15
IUPAC NameN-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C)(C)C1.I
InChIInChI=1S/C15H29F3N4.HI/c1-5-19-13(22-10-7-14(2,3)11-22)20-8-6-9-21(4)12-15(16,17)18;/h5-12H2,1-4H3,(H,19,20);1H
InChIKeyZIPCSLRDXADVMZ-UHFFFAOYSA-N
XLogP3.19
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.33
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111739855) is N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCCN(C)CC(F)(F)F)N1CCC(C)(C)C1.I.
What is the InChIKey of N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZIPCSLRDXADVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4.HI/c1-5-19-13(22-10-7-14(2,3)11-22)20-8-6-9-21(4)12-15(16,17)18;/h5-12H2,1-4H3,(H,19,20);1H.
What are the key properties of N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 450.33 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3,3-dimethyl-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111739855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).