3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide

C16H25FIN3O2S — CID 119143609

IUPAC3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCC(Cc2ccc(F)cc2)C1.I
InChIInChI=1S/C16H24FN3O2S.HI/c1-18-16(19-8-10-23(2,21)22)20-9-7-14(12-20)11-13-3-5-15(17)6-4-13;/h3-6,14H,7-12H2,1-2H3,(H,18,19);1H
InChIKeyLCCYFNSXJCQPCE-UHFFFAOYSA-N
MW469.36 g/mol
LogP1.93
Rot. Bonds5

About 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide

3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 119143609) has the molecular formula C16H25FIN3O2S and a molecular weight of 469.36 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID119143609
Molecular FormulaC16H25FIN3O2S
Molecular Weight469.36 g/mol
Exact Mass469.07
IUPAC Name3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCCS(C)(=O)=O)N1CCC(Cc2ccc(F)cc2)C1.I
InChIInChI=1S/C16H24FN3O2S.HI/c1-18-16(19-8-10-23(2,21)22)20-9-7-14(12-20)11-13-3-5-15(17)6-4-13;/h3-6,14H,7-12H2,1-2H3,(H,18,19);1H
InChIKeyLCCYFNSXJCQPCE-UHFFFAOYSA-N
XLogP1.93
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 51.93
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-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143393
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143612
N-[2-(benzenesulfonamido)ethyl]-3-benzyl-N'-methylpyrrolidine-1-carboximidamide
CID 111724699
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119143672
N-[2-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-methylpropanamide
CID 111724827
methyl 6-[[C-(3-benzylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]hexanoate;hydroiodide
CID 111724452
3-benzyl-N-[[2-(methanesulfonamido)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111724697
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143616
3-benzyl-N-(2-methoxyethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111725187
3-[(4-fluorophenyl)methyl]-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143644
3-benzyl-N'-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725268
3-benzyl-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111725455

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 119143609) is 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCCS(C)(=O)=O)N1CCC(Cc2ccc(F)cc2)C1.I.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LCCYFNSXJCQPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O2S.HI/c1-18-16(19-8-10-23(2,21)22)20-9-7-14(12-20)11-13-3-5-15(17)6-4-13;/h3-6,14H,7-12H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 469.36 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 119143609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).