N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C21H27ClIN3O — CID 111737048

IUPACN-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1-c1ccc(Cl)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C21H26ClN3O.HI/c1-23-21(25-12-11-16(14-25)15-26-2)24-13-18-5-3-4-6-20(18)17-7-9-19(22)10-8-17;/h3-10,16H,11-15H2,1-2H3,(H,23,24);1H
InChIKeyHBOCJUAICXVYMI-UHFFFAOYSA-N
MW499.82 g/mol
LogP4.67
Rot. Bonds5

About N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111737048) has the molecular formula C21H27ClIN3O and a molecular weight of 499.82 g/mol. Its IUPAC name is N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111737048
Molecular FormulaC21H27ClIN3O
Molecular Weight499.82 g/mol
Exact Mass499.09
IUPAC NameN-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccccc1-c1ccc(Cl)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C21H26ClN3O.HI/c1-23-21(25-12-11-16(14-25)15-26-2)24-13-18-5-3-4-6-20(18)17-7-9-19(22)10-8-17;/h3-10,16H,11-15H2,1-2H3,(H,23,24);1H
InChIKeyHBOCJUAICXVYMI-UHFFFAOYSA-N
XLogP4.67
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.82
LogP ≤ 54.67
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-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401
3-(methoxymethyl)-N'-methyl-N-[[2-(phenylmethoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736402
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
N-[2-(2-fluorophenyl)ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737691
3-(methoxymethyl)-N'-methyl-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111737351
3-(methoxymethyl)-N'-methyl-N-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737005
N-[[2-(methoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525681
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
3-(methoxymethyl)-N-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
3-(methoxymethyl)-N-[(4-methoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737722
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308
3-(methoxymethyl)-N'-methyl-N-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143459

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111737048) is N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccccc1-c1ccc(Cl)cc1)N1CCC(COC)C1.I.
What is the InChIKey of N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is HBOCJUAICXVYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O.HI/c1-23-21(25-12-11-16(14-25)15-26-2)24-13-18-5-3-4-6-20(18)17-7-9-19(22)10-8-17;/h3-10,16H,11-15H2,1-2H3,(H,23,24);1H.
What are the key properties of N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 499.82 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-chlorophenyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111737048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).