3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C20H32IN5O2 — CID 111745554

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-16-23-18-6-4-5-7-19(18)25(16)11-9-22-20(21-2)24-10-8-17(14-24)15-27-13-12-26-3;/h4-7,17H,8-15H2,1-3H3,(H,21,22);1H
InChIKeyMZXZOSVWSKUMPJ-UHFFFAOYSA-N
MW501.41 g/mol
LogP2.52
Rot. Bonds8

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111745554) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111745554
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCn1c(C)nc2ccccc21)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-16-23-18-6-4-5-7-19(18)25(16)11-9-22-20(21-2)24-10-8-17(14-24)15-27-13-12-26-3;/h4-7,17H,8-15H2,1-3H3,(H,21,22);1H
InChIKeyMZXZOSVWSKUMPJ-UHFFFAOYSA-N
XLogP2.52
TPSA63.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 52.52
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-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111748161
N-[3-(benzimidazol-1-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746798
tert-butyl N-[1-[N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730328
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
methyl 1-[N'-methyl-N-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]piperidine-4-carboxylate
CID 111255227
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
3-(2-methoxyethoxymethyl)-N'-methyl-N-(4-phenylmethoxybutyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748026
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745980
N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109448328
3-(2-methoxyethoxymethyl)-N'-methyl-N-[4-(2-phenylethoxy)butyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745506
2-(cyclopropylmethoxy)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]acetamide
CID 51080822
N-[2-(2-chlorophenyl)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111748308

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111745554) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCn1c(C)nc2ccccc21)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is MZXZOSVWSKUMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-16-23-18-6-4-5-7-19(18)25(16)11-9-22-20(21-2)24-10-8-17(14-24)15-27-13-12-26-3;/h4-7,17H,8-15H2,1-3H3,(H,21,22);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111745554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).