N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C17H25F3IN3O2 — CID 111735176

IUPACN-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)N1CCC(COC)C1.I
InChIInChI=1S/C17H24F3N3O2.HI/c1-3-21-16(23-9-8-13(11-23)12-24-2)22-10-14-6-4-5-7-15(14)25-17(18,19)20;/h4-7,13H,3,8-12H2,1-2H3,(H,21,22);1H
InChIKeyPCSZJTYCJKCXAV-UHFFFAOYSA-N
MW487.30 g/mol
LogP3.64
Rot. Bonds6

About N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735176) has the molecular formula C17H25F3IN3O2 and a molecular weight of 487.30 g/mol. Its IUPAC name is N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735176
Molecular FormulaC17H25F3IN3O2
Molecular Weight487.30 g/mol
Exact Mass487.09
IUPAC NameN-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1OC(F)(F)F)N1CCC(COC)C1.I
InChIInChI=1S/C17H24F3N3O2.HI/c1-3-21-16(23-9-8-13(11-23)12-24-2)22-10-14-6-4-5-7-15(14)25-17(18,19)20;/h4-7,13H,3,8-12H2,1-2H3,(H,21,22);1H
InChIKeyPCSZJTYCJKCXAV-UHFFFAOYSA-N
XLogP3.64
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.30
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111737351
N-ethyl-3-(methoxymethyl)-N'-[[2-(3-methylbutoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111735737
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(methoxymethyl)-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736052
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735168
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746112
1-ethyl-3-[(1-methylpiperidin-4-yl)methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848366
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747383
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996224
N'-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735246

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111735176) is N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccccc1OC(F)(F)F)N1CCC(COC)C1.I.
What is the InChIKey of N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PCSZJTYCJKCXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O2.HI/c1-3-21-16(23-9-8-13(11-23)12-24-2)22-10-14-6-4-5-7-15(14)25-17(18,19)20;/h4-7,13H,3,8-12H2,1-2H3,(H,21,22);1H.
What are the key properties of N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 487.30 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).