3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide

C17H30IN3O2S — CID 110056643

IUPAC3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCC1CCN(/C(=N/CCSC)NCCc2ccco2)C1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-3-21-14-15-7-10-20(13-15)17(19-9-12-23-2)18-8-6-16-5-4-11-22-16;/h4-5,11,15H,3,6-10,12-14H2,1-2H3,(H,18,19);1H
InChIKeyPMUYDLWWDMPACY-UHFFFAOYSA-N
MW467.42 g/mol
LogP3.11
Rot. Bonds9

About 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide

3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 110056643) has the molecular formula C17H30IN3O2S and a molecular weight of 467.42 g/mol. Its IUPAC name is 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID110056643
Molecular FormulaC17H30IN3O2S
Molecular Weight467.42 g/mol
Exact Mass467.11
IUPAC Name3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCC1CCN(/C(=N/CCSC)NCCc2ccco2)C1.I
InChIInChI=1S/C17H29N3O2S.HI/c1-3-21-14-15-7-10-20(13-15)17(19-9-12-23-2)18-8-6-16-5-4-11-22-16;/h4-5,11,15H,3,6-10,12-14H2,1-2H3,(H,18,19);1H
InChIKeyPMUYDLWWDMPACY-UHFFFAOYSA-N
XLogP3.11
TPSA50.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.42
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056641
N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111527492
N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)-4-(oxolan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 110057337
N-[2-(furan-2-yl)ethyl]-3-(morpholin-4-ylmethyl)-N'-propylpyrrolidine-1-carboximidamide;hydroiodide
CID 110056319
N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 110056524
3-benzyl-N-[2-(furan-2-yl)ethyl]-N'-(2-methoxyethyl)pyrrolidine-1-carboximidamide
CID 110054764
N-[2-(furan-2-yl)ethyl]-3-(2-methoxyethoxymethyl)-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111747916
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate;hydroiodide
CID 111730558
tert-butyl N-[1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111730559
ethyl 1-[N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111155299
N'-butyl-N-[2-(furan-2-yl)ethyl]-3-(1-hydroxyethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110061505
N'-(3-ethoxypropyl)-N-[2-(furan-2-yl)ethyl]-4-(2-methoxyethyl)-3,5-dimethylpiperazine-1-carboximidamide
CID 110060790

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 110056643) is 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCOCC1CCN(/C(=N/CCSC)NCCc2ccco2)C1.I.
What is the InChIKey of 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is PMUYDLWWDMPACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S.HI/c1-3-21-14-15-7-10-20(13-15)17(19-9-12-23-2)18-8-6-16-5-4-11-22-16;/h4-5,11,15H,3,6-10,12-14H2,1-2H3,(H,18,19);1H.
What are the key properties of 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide?
3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 467.42 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-N-[2-(furan-2-yl)ethyl]-N'-(2-methylsulfanylethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 110056643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).