N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C17H28IN3O3 — CID 111735834

IUPACN-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1OC)N1CCC(COC)C1.I
InChIInChI=1S/C17H27N3O3.HI/c1-18-17(20-9-8-13(11-20)12-21-2)19-10-14-6-5-7-15(22-3)16(14)23-4;/h5-7,13H,8-12H2,1-4H3,(H,18,19);1H
InChIKeyIIYFYIWVOJOLFQ-UHFFFAOYSA-N
MW449.33 g/mol
LogP2.37
Rot. Bonds6

About N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111735834) has the molecular formula C17H28IN3O3 and a molecular weight of 449.33 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111735834
Molecular FormulaC17H28IN3O3
Molecular Weight449.33 g/mol
Exact Mass449.12
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1cccc(OC)c1OC)N1CCC(COC)C1.I
InChIInChI=1S/C17H27N3O3.HI/c1-18-17(20-9-8-13(11-20)12-21-2)19-10-14-6-5-7-15(22-3)16(14)23-4;/h5-7,13H,8-12H2,1-4H3,(H,18,19);1H
InChIKeyIIYFYIWVOJOLFQ-UHFFFAOYSA-N
XLogP2.37
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.33
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2,3-dimethoxyphenyl)methyl]-3-(4-methoxyphenyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111731366
3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111737351
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
3-(methoxymethyl)-N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737005
N-[(5-bromo-2-methoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737407
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[(5-fluoro-2-methylsulfanylphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 119157111
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
N-[(2,3-dimethoxyphenyl)methyl]-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111738665
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735460
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737048

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111735834) is N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1cccc(OC)c1OC)N1CCC(COC)C1.I.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IIYFYIWVOJOLFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3.HI/c1-18-17(20-9-8-13(11-20)12-21-2)19-10-14-6-5-7-15(22-3)16(14)23-4;/h5-7,13H,8-12H2,1-4H3,(H,18,19);1H.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 449.33 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111735834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).