3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C17H28IN3O2 — CID 111737766

IUPAC3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C17H27N3O2.HI/c1-18-17(20-9-8-16(11-20)13-22-3)19-10-14-4-6-15(7-5-14)12-21-2;/h4-7,16H,8-13H2,1-3H3,(H,18,19);1H
InChIKeyTUKWDXFRQKFZMB-UHFFFAOYSA-N
MW433.33 g/mol
LogP2.49
Rot. Bonds6

About 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737766) has the molecular formula C17H28IN3O2 and a molecular weight of 433.33 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737766
Molecular FormulaC17H28IN3O2
Molecular Weight433.33 g/mol
Exact Mass433.12
IUPAC Name3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccc(COC)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C17H27N3O2.HI/c1-18-17(20-9-8-16(11-20)13-22-3)19-10-14-4-6-15(7-5-14)12-21-2;/h4-7,16H,8-13H2,1-3H3,(H,18,19);1H
InChIKeyTUKWDXFRQKFZMB-UHFFFAOYSA-N
XLogP2.49
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.33
LogP ≤ 52.49
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-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
3-(methoxymethyl)-N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736406
3-(methoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735388
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111736666
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N'-methyl-N-[(4-methylsulfonylphenyl)methyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526538
N-[(4-methoxyphenyl)methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526725

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111737766) is 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccc(COC)cc1)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is TUKWDXFRQKFZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2.HI/c1-18-17(20-9-8-16(11-20)13-22-3)19-10-14-4-6-15(7-5-14)12-21-2;/h4-7,16H,8-13H2,1-3H3,(H,18,19);1H.
What are the key properties of 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 433.33 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).