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

C21H34IN3O2 — CID 111736022

IUPAC3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2OC)CCCC1)N1CCC(COC)C1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-20(24-13-10-17(14-24)15-25-2)23-16-21(11-6-7-12-21)18-8-4-5-9-19(18)26-3;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,22,23);1H
InChIKeyIRQNLXMOEUPYLH-UHFFFAOYSA-N
MW487.43 g/mol
LogP3.67
Rot. Bonds6

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

3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736022) has the molecular formula C21H34IN3O2 and a molecular weight of 487.43 g/mol. Its IUPAC name is 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111736022
Molecular FormulaC21H34IN3O2
Molecular Weight487.43 g/mol
Exact Mass487.17
IUPAC Name3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC1(c2ccccc2OC)CCCC1)N1CCC(COC)C1.I
InChIInChI=1S/C21H33N3O2.HI/c1-22-20(24-13-10-17(14-24)15-25-2)23-16-21(11-6-7-12-21)18-8-4-5-9-19(18)26-3;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,22,23);1H
InChIKeyIRQNLXMOEUPYLH-UHFFFAOYSA-N
XLogP3.67
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.43
LogP ≤ 53.67
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-[[1-(2-methylphenyl)cyclohexyl]methyl]pyrrolidine-1-carboximidamide
CID 111737711
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111724296
methyl 1-[N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253426
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[1-(2-methylphenyl)cyclopropyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747988
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735460
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737452
N-[(2,3-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735834
N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 119143498
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N',2,2-trimethylthiomorpholine-4-carboximidamide;hydroiodide
CID 109487472
3-hydroxy-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]piperidine-1-carboxamide
CID 110903329
N-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-N'-methyl-2,3-dihydroindole-1-carboximidamide;hydroiodide
CID 110984479
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317686

Frequently Asked Questions

What is the IUPAC name of 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111736022) is 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC1(c2ccccc2OC)CCCC1)N1CCC(COC)C1.I.
What is the InChIKey of 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is IRQNLXMOEUPYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2.HI/c1-22-20(24-13-10-17(14-24)15-25-2)23-16-21(11-6-7-12-21)18-8-4-5-9-19(18)26-3;/h4-5,8-9,17H,6-7,10-16H2,1-3H3,(H,22,23);1H.
What are the key properties of 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 487.43 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methoxymethyl)-N-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).