N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

C21H37IN4O3 — CID 111745970

IUPACN-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(c1ccccc1OC)N(C)C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C21H36N4O3.HI/c1-22-21(25-11-10-17(15-25)16-28-13-12-26-4)23-14-19(24(2)3)18-8-6-7-9-20(18)27-5;/h6-9,17,19H,10-16H2,1-5H3,(H,22,23);1H
InChIKeyWXRWRUNFNGPIPX-UHFFFAOYSA-N
MW520.46 g/mol
LogP2.48
Rot. Bonds10

About N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide

N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111745970) has the molecular formula C21H37IN4O3 and a molecular weight of 520.46 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111745970
Molecular FormulaC21H37IN4O3
Molecular Weight520.46 g/mol
Exact Mass520.19
IUPAC NameN-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCC(c1ccccc1OC)N(C)C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C21H36N4O3.HI/c1-22-21(25-11-10-17(15-25)16-28-13-12-26-4)23-14-19(24(2)3)18-8-6-7-9-20(18)27-5;/h6-9,17,19H,10-16H2,1-5H3,(H,22,23);1H
InChIKeyWXRWRUNFNGPIPX-UHFFFAOYSA-N
XLogP2.48
TPSA58.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.46
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(dimethylamino)-2-thiophen-2-ylethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746820
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722963
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735460
N-[2-(dimethylamino)-2-phenylethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736721
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111737452
3-(2-methoxyethoxymethyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746799
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-N'-methyl-4-phenylpiperazine-1-carboximidamide
CID 110961581
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746419

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide (CID 111745970) is N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCC(c1ccccc1OC)N(C)C)N1CCC(COCCOC)C1.I.
What is the InChIKey of N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WXRWRUNFNGPIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3.HI/c1-22-21(25-11-10-17(15-25)16-28-13-12-26-4)23-14-19(24(2)3)18-8-6-7-9-20(18)27-5;/h6-9,17,19H,10-16H2,1-5H3,(H,22,23);1H.
What are the key properties of N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide?
N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 520.46 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111745970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).