N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H28IN3O3 — CID 111736506

IUPACN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1COc2ccccc2O1)N1CCC(COC)C1.I
InChIInChI=1S/C18H27N3O3.HI/c1-3-19-18(21-9-8-14(11-21)12-22-2)20-10-15-13-23-16-6-4-5-7-17(16)24-15;/h4-7,14-15H,3,8-13H2,1-2H3,(H,19,20);1H
InChIKeyYMDDDMVZCGCZMW-UHFFFAOYSA-N
MW461.34 g/mol
LogP2.38
Rot. Bonds5

About N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide

N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111736506) has the molecular formula C18H28IN3O3 and a molecular weight of 461.34 g/mol. Its IUPAC name is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111736506
Molecular FormulaC18H28IN3O3
Molecular Weight461.34 g/mol
Exact Mass461.12
IUPAC NameN'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC1COc2ccccc2O1)N1CCC(COC)C1.I
InChIInChI=1S/C18H27N3O3.HI/c1-3-19-18(21-9-8-14(11-21)12-22-2)20-10-15-13-23-16-6-4-5-7-17(16)24-15;/h4-7,14-15H,3,8-13H2,1-2H3,(H,19,20);1H
InChIKeyYMDDDMVZCGCZMW-UHFFFAOYSA-N
XLogP2.38
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.34
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethoxy-N-ethylpiperidine-1-carboximidamide;hydroiodide
CID 111958134
4-acetyl-N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylpiperazine-1-carboximidamide
CID 110963367
N-ethyl-3-(methoxymethyl)-N'-(2-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735704
N-ethyl-3-(methoxymethyl)-N'-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736932
N-ethyl-3-(methoxymethyl)-N'-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735262
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890
N-ethyl-3-(methoxymethyl)-N'-[(2-methylcyclohexyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119143385
N-ethyl-3-(methoxymethyl)-N'-[2-(2-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111737547
N'-[[2-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737297
N-ethyl-3-(methoxymethyl)-N'-(2-pyridin-2-ylethyl)pyrrolidine-1-carboximidamide
CID 111735387
N-ethyl-3-(methoxymethyl)-N'-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735176
N-ethyl-3-(methoxymethyl)-N'-[(2-nitrophenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111736052

Frequently Asked Questions

What is the IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111736506) is N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1COc2ccccc2O1)N1CCC(COC)C1.I.
What is the InChIKey of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YMDDDMVZCGCZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3.HI/c1-3-19-18(21-9-8-14(11-21)12-22-2)20-10-15-13-23-16-6-4-5-7-17(16)24-15;/h4-7,14-15H,3,8-13H2,1-2H3,(H,19,20);1H.
What are the key properties of N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 461.34 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111736506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).