N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C21H35ClIN3O2 — CID 111748134

IUPACN'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C21H34ClN3O2.HI/c1-5-23-20(25-11-10-17(14-25)15-27-13-12-26-4)24-16-21(2,3)18-6-8-19(22)9-7-18;/h6-9,17H,5,10-16H2,1-4H3,(H,23,24);1H
InChIKeyDIEBGYYPNGLONI-UHFFFAOYSA-N
MW523.89 g/mol
LogP4.19
Rot. Bonds9

About N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748134) has the molecular formula C21H35ClIN3O2 and a molecular weight of 523.89 g/mol. Its IUPAC name is N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748134
Molecular FormulaC21H35ClIN3O2
Molecular Weight523.89 g/mol
Exact Mass523.15
IUPAC NameN'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C21H34ClN3O2.HI/c1-5-23-20(25-11-10-17(14-25)15-27-13-12-26-4)24-16-21(2,3)18-6-8-19(22)9-7-18;/h6-9,17H,5,10-16H2,1-4H3,(H,23,24);1H
InChIKeyDIEBGYYPNGLONI-UHFFFAOYSA-N
XLogP4.19
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745701
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747097
(3R)-N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-hydroxypyrrolidine-1-carboximidamide;hydroiodide
CID 111550925
N'-[[1-(4-chlorophenyl)cyclopentyl]methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747881
N'-[2-(3,5-dichlorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748562
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745729
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458
N'-[2-(3-chlorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748498
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748134) is N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(Cl)cc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is DIEBGYYPNGLONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN3O2.HI/c1-5-23-20(25-11-10-17(14-25)15-27-13-12-26-4)24-16-21(2,3)18-6-8-19(22)9-7-18;/h6-9,17H,5,10-16H2,1-4H3,(H,23,24);1H.
What are the key properties of N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 523.89 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).