3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide

C15H29F3IN3O3 — CID 111746504

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCC(COCCOC)C1.I
InChIInChI=1S/C15H28F3N3O3.HI/c1-19-14(20-5-3-7-24-12-15(16,17)18)21-6-4-13(10-21)11-23-9-8-22-2;/h13H,3-12H2,1-2H3,(H,19,20);1H
InChIKeyLYPMHCBAPQLRSD-UHFFFAOYSA-N
MW483.31 g/mol
LogP2.13
Rot. Bonds10

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746504) has the molecular formula C15H29F3IN3O3 and a molecular weight of 483.31 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111746504
Molecular FormulaC15H29F3IN3O3
Molecular Weight483.31 g/mol
Exact Mass483.12
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)N1CCC(COCCOC)C1.I
InChIInChI=1S/C15H28F3N3O3.HI/c1-19-14(20-5-3-7-24-12-15(16,17)18)21-6-4-13(10-21)11-23-9-8-22-2;/h13H,3-12H2,1-2H3,(H,19,20);1H
InChIKeyLYPMHCBAPQLRSD-UHFFFAOYSA-N
XLogP2.13
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.31
LogP ≤ 52.13
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 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111746504) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LYPMHCBAPQLRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3O3.HI/c1-19-14(20-5-3-7-24-12-15(16,17)18)21-6-4-13(10-21)11-23-9-8-22-2;/h13H,3-12H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 483.31 g/mol, XLogP of 2.13, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).