N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C17H24FIN4O — CID 111996224

IUPACN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(COC)C1.I
InChIInChI=1S/C17H23FN4O.HI/c1-3-20-17(22-7-6-14(11-22)12-23-2)21-10-15-8-13(9-19)4-5-16(15)18;/h4-5,8,14H,3,6-7,10-12H2,1-2H3,(H,20,21);1H
InChIKeyZFIMGZWHIHOQMK-UHFFFAOYSA-N
MW446.31 g/mol
LogP2.75
Rot. Bonds5

About N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111996224) has the molecular formula C17H24FIN4O and a molecular weight of 446.31 g/mol. Its IUPAC name is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111996224
Molecular FormulaC17H24FIN4O
Molecular Weight446.31 g/mol
Exact Mass446.10
IUPAC NameN'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(COC)C1.I
InChIInChI=1S/C17H23FN4O.HI/c1-3-20-17(22-7-6-14(11-22)12-23-2)21-10-15-8-13(9-19)4-5-16(15)18;/h4-5,8,14H,3,6-7,10-12H2,1-2H3,(H,20,21);1H
InChIKeyZFIMGZWHIHOQMK-UHFFFAOYSA-N
XLogP2.75
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 52.75
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

N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(morpholin-4-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111997934
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111493053
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-phenylpyrrolidine-1-carboximidamide
CID 111992867
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111493054
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111993301
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-4-(2-methoxyphenyl)piperazine-1-carboximidamide
CID 111498253
N'-[(5-cyano-2-fluorophenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]-N-ethylpiperazine-1-carboximidamide;hydroiodide
CID 111498835
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
N'-[(3-chlorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111736881
methyl 4-[[N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111993763
N'-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111737614

Frequently Asked Questions

What is the IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111996224) is N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)N1CCC(COC)C1.I.
What is the InChIKey of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is ZFIMGZWHIHOQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN4O.HI/c1-3-20-17(22-7-6-14(11-22)12-23-2)21-10-15-8-13(9-19)4-5-16(15)18;/h4-5,8,14H,3,6-7,10-12H2,1-2H3,(H,20,21);1H.
What are the key properties of N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 446.31 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111996224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).