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

C20H32IN5O2 — CID 111747053

IUPACN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-21-20(25-11-9-16(14-25)15-27-13-12-26-2)22-10-8-19-23-17-6-4-5-7-18(17)24-19;/h4-7,16H,3,8-15H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyLKBSXZLXOBZKCT-UHFFFAOYSA-N
MW501.41 g/mol
LogP2.67
Rot. Bonds9

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

N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747053) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111747053
Molecular FormulaC20H32IN5O2
Molecular Weight501.41 g/mol
Exact Mass501.16
IUPAC NameN'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H31N5O2.HI/c1-3-21-20(25-11-9-16(14-25)15-27-13-12-26-2)22-10-8-19-23-17-6-4-5-7-18(17)24-19;/h4-7,16H,3,8-15H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyLKBSXZLXOBZKCT-UHFFFAOYSA-N
XLogP2.67
TPSA74.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
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

N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746443
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749204
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956007
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(2-methylbenzimidazol-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111748161
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N'-[2-(3,5-dichlorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748562
N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748498
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
N'-[2-(3,5-difluorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746671
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(3-pyrazol-1-ylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747349

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111747053) is N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1nc2ccccc2[nH]1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is LKBSXZLXOBZKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-3-21-20(25-11-9-16(14-25)15-27-13-12-26-2)22-10-8-19-23-17-6-4-5-7-18(17)24-19;/h4-7,16H,3,8-15H2,1-2H3,(H,21,22)(H,23,24);1H.
What are the key properties of N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).