N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H34IN3O2 — CID 111748587

IUPACN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-21-20(22-13-19-7-6-16(2)12-17(19)3)23-9-8-18(14-23)15-25-11-10-24-4;/h6-7,12,18H,5,8-11,13-15H2,1-4H3,(H,21,22);1H
InChIKeySEPONBVOUAQZBP-UHFFFAOYSA-N
MW475.42 g/mol
LogP3.37
Rot. Bonds8

About N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748587) has the molecular formula C20H34IN3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748587
Molecular FormulaC20H34IN3O2
Molecular Weight475.42 g/mol
Exact Mass475.17
IUPAC NameN'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)cc1C)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H33N3O2.HI/c1-5-21-20(22-13-19-7-6-16(2)12-17(19)3)23-9-8-18(14-23)15-25-11-10-24-4;/h6-7,12,18H,5,8-11,13-15H2,1-4H3,(H,21,22);1H
InChIKeySEPONBVOUAQZBP-UHFFFAOYSA-N
XLogP3.37
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 53.37
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-3-(2-methoxyethoxymethyl)-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746722
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748448
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746112
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747383
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(thiophen-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748272
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777

Frequently Asked Questions

What is the IUPAC name of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748587) is N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1ccc(C)cc1C)N1CCC(COCCOC)C1.I.
What is the InChIKey of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SEPONBVOUAQZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2.HI/c1-5-21-20(22-13-19-7-6-16(2)12-17(19)3)23-9-8-18(14-23)15-25-11-10-24-4;/h6-7,12,18H,5,8-11,13-15H2,1-4H3,(H,21,22);1H.
What are the key properties of N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 475.42 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).