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

C21H28IN3O — CID 111723934

IUPACN-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1COC)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H27N3O.HI/c1-22-21(23-14-18-10-6-7-11-20(18)16-25-2)24-13-12-19(15-24)17-8-4-3-5-9-17;/h3-11,19H,12-16H2,1-2H3,(H,22,23);1H
InChIKeyHYAYGGSJZIQLPT-UHFFFAOYSA-N
MW465.38 g/mol
LogP4.02
Rot. Bonds5

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

N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111723934) has the molecular formula C21H28IN3O and a molecular weight of 465.38 g/mol. Its IUPAC name is N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111723934
Molecular FormulaC21H28IN3O
Molecular Weight465.38 g/mol
Exact Mass465.13
IUPAC NameN-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(\NCc1ccccc1COC)N1CCC(c2ccccc2)C1.I
InChIInChI=1S/C21H27N3O.HI/c1-22-21(23-14-18-10-6-7-11-20(18)16-25-2)24-13-12-19(15-24)17-8-4-3-5-9-17;/h3-11,19H,12-16H2,1-2H3,(H,22,23);1H
InChIKeyHYAYGGSJZIQLPT-UHFFFAOYSA-N
XLogP4.02
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.38
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111742721
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
N-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111723511
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N'-methyl-3-phenyl-N-prop-2-enylpyrrolidine-1-carboximidamide;hydroiodide
CID 111722886
N-(2-methoxyethyl)-2-[[N-methyl-C-(3-phenylpyrrolidin-1-yl)carbonimidoyl]amino]acetamide
CID 111722929
N'-methyl-3-phenyl-N-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111722951
N'-methyl-3-phenyl-N-(quinolin-8-ylmethyl)pyrrolidine-1-carboximidamide
CID 111722699
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[[2-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(1-methylpyrazol-4-yl)pyrrolidine-1-carboximidamide
CID 111741937
N'-methyl-N-(2-phenoxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723460
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401

Frequently Asked Questions

What is the IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide (CID 111723934) is N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(\NCc1ccccc1COC)N1CCC(c2ccccc2)C1.I.
What is the InChIKey of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HYAYGGSJZIQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O.HI/c1-22-21(23-14-18-10-6-7-11-20(18)16-25-2)24-13-12-19(15-24)17-8-4-3-5-9-17;/h3-11,19H,12-16H2,1-2H3,(H,22,23);1H.
What are the key properties of N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 465.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111723934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).