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

C20H35IN4O2 — CID 111736666

IUPACN-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCCN(C)C)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C20H34N4O2.HI/c1-21-20(24-12-10-18(15-24)16-25-4)22-14-17-6-8-19(9-7-17)26-13-5-11-23(2)3;/h6-9,18H,5,10-16H2,1-4H3,(H,21,22);1H
InChIKeyTXQBWCIVAXKBJQ-UHFFFAOYSA-N
MW490.43 g/mol
LogP2.68
Rot. Bonds9

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

N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736666) has the molecular formula C20H35IN4O2 and a molecular weight of 490.43 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111736666
Molecular FormulaC20H35IN4O2
Molecular Weight490.43 g/mol
Exact Mass490.18
IUPAC NameN-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCc1ccc(OCCCN(C)C)cc1)N1CCC(COC)C1.I
InChIInChI=1S/C20H34N4O2.HI/c1-21-20(24-12-10-18(15-24)16-25-4)22-14-17-6-8-19(9-7-17)26-13-5-11-23(2)3;/h6-9,18H,5,10-16H2,1-4H3,(H,21,22);1H
InChIKeyTXQBWCIVAXKBJQ-UHFFFAOYSA-N
XLogP2.68
TPSA49.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(methoxymethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737766
3-(methoxymethyl)-N'-methyl-N-[(4-phenoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736742
3-(methoxymethyl)-N'-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736664
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747746
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104
N-[(3,4-dimethoxyphenyl)methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111737077
methyl 4-[[[C-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzoate
CID 111735073
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
3-(methoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735388
3-(methoxymethyl)-N'-methyl-N-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736406
N-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527532

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111736666) is N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCc1ccc(OCCCN(C)C)cc1)N1CCC(COC)C1.I.
What is the InChIKey of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is TXQBWCIVAXKBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2.HI/c1-21-20(24-12-10-18(15-24)16-25-4)22-14-17-6-8-19(9-7-17)26-13-5-11-23(2)3;/h6-9,18H,5,10-16H2,1-4H3,(H,21,22);1H.
What are the key properties of N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 490.43 g/mol, XLogP of 2.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).