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

C20H34IN3O4 — CID 111746112

IUPACN'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H33N3O4.HI/c1-5-21-20(23-10-9-16(14-23)15-27-12-11-24-2)22-13-17-7-6-8-18(25-3)19(17)26-4;/h6-8,16H,5,9-15H2,1-4H3,(H,21,22);1H
InChIKeyCAKZTRKWPNQGHV-UHFFFAOYSA-N
MW507.41 g/mol
LogP2.77
Rot. Bonds10

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

N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111746112) has the molecular formula C20H34IN3O4 and a molecular weight of 507.41 g/mol. Its IUPAC name is N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111746112
Molecular FormulaC20H34IN3O4
Molecular Weight507.41 g/mol
Exact Mass507.16
IUPAC NameN'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OC)c1OC)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H33N3O4.HI/c1-5-21-20(23-10-9-16(14-23)15-27-12-11-24-2)22-13-17-7-6-8-18(25-3)19(17)26-4;/h6-8,16H,5,9-15H2,1-4H3,(H,21,22);1H
InChIKeyCAKZTRKWPNQGHV-UHFFFAOYSA-N
XLogP2.77
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 52.77
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'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746722
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747383
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747404
N'-[(2,4-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748587
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748448
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442681

Frequently Asked Questions

What is the IUPAC name of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111746112) is N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1OC)N1CCC(COCCOC)C1.I.
What is the InChIKey of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is CAKZTRKWPNQGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4.HI/c1-5-21-20(23-10-9-16(14-23)15-27-12-11-24-2)22-13-17-7-6-8-18(25-3)19(17)26-4;/h6-8,16H,5,9-15H2,1-4H3,(H,21,22);1H.
What are the key properties of N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 507.41 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111746112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).