N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C20H32IN3O4 — CID 111748162

IUPACN'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H31N3O4.HI/c1-3-21-20(23-9-7-17(13-23)14-25-11-10-24-2)22-8-6-16-4-5-18-19(12-16)27-15-26-18;/h4-5,12,17H,3,6-11,13-15H2,1-2H3,(H,21,22);1H
InChIKeyGTYZJQJHEGDCOM-UHFFFAOYSA-N
MW505.40 g/mol
LogP2.53
Rot. Bonds9

About N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111748162) has the molecular formula C20H32IN3O4 and a molecular weight of 505.40 g/mol. Its IUPAC name is N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111748162
Molecular FormulaC20H32IN3O4
Molecular Weight505.40 g/mol
Exact Mass505.14
IUPAC NameN'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCc1ccc2c(c1)OCO2)N1CCC(COCCOC)C1.I
InChIInChI=1S/C20H31N3O4.HI/c1-3-21-20(23-9-7-17(13-23)14-25-11-10-24-2)22-8-6-16-4-5-18-19(12-16)27-15-26-18;/h4-5,12,17H,3,6-11,13-15H2,1-2H3,(H,21,22);1H
InChIKeyGTYZJQJHEGDCOM-UHFFFAOYSA-N
XLogP2.53
TPSA64.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.40
LogP ≤ 52.53
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-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227
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'-[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;hydroiodide
CID 111747794
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111746194
N-cyclopropyl-2-[4-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111748450
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'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777

Frequently Asked Questions

What is the IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111748162) is N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCc1ccc2c(c1)OCO2)N1CCC(COCCOC)C1.I.
What is the InChIKey of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is GTYZJQJHEGDCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4.HI/c1-3-21-20(23-9-7-17(13-23)14-25-11-10-24-2)22-8-6-16-4-5-18-19(12-16)27-15-26-18;/h4-5,12,17H,3,6-11,13-15H2,1-2H3,(H,21,22);1H.
What are the key properties of N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 505.40 g/mol, XLogP of 2.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(1,3-benzodioxol-5-yl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111748162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).