3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

C18H30IN3OS — CID 111997222

IUPAC3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCC1CCN(/C(=N\C)NCC(C)Sc2ccccc2)C1.I
InChIInChI=1S/C18H29N3OS.HI/c1-4-22-14-16-10-11-21(13-16)18(19-3)20-12-15(2)23-17-8-6-5-7-9-17;/h5-9,15-16H,4,10-14H2,1-3H3,(H,19,20);1H
InChIKeyYYTKFKHLTKRBTR-UHFFFAOYSA-N
MW463.43 g/mol
LogP3.72
Rot. Bonds7

About 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide

3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111997222) has the molecular formula C18H30IN3OS and a molecular weight of 463.43 g/mol. Its IUPAC name is 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111997222
Molecular FormulaC18H30IN3OS
Molecular Weight463.43 g/mol
Exact Mass463.12
IUPAC Name3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCOCC1CCN(/C(=N\C)NCC(C)Sc2ccccc2)C1.I
InChIInChI=1S/C18H29N3OS.HI/c1-4-22-14-16-10-11-21(13-16)18(19-3)20-12-15(2)23-17-8-6-5-7-9-17;/h5-9,15-16H,4,10-14H2,1-3H3,(H,19,20);1H
InChIKeyYYTKFKHLTKRBTR-UHFFFAOYSA-N
XLogP3.72
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(ethoxymethyl)-N-(2-ethylbutyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111998274
N-(2-ethylbutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111985276
N-[[4-(ethoxymethyl)phenyl]methyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526281
N-ethyl-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525711
N-(3-ethoxypropyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526037
N-[2-[cyclopropyl(methyl)amino]propyl]-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111525878
N-[2-(2-methoxyphenyl)propyl]-N'-methyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748818
3-(methoxymethyl)-N-[2-(2-methoxyphenyl)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735460
N-(4-ethoxybutyl)-N'-methyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111525695
3-(ethoxymethyl)-N'-methyl-N-(naphthalen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 111997699
N-cyclopropyl-2-[4-[N'-methyl-N-(2-phenylsulfanylpropyl)carbamimidoyl]piperazin-1-yl]acetamide;hydroiodide
CID 111496227
N-[[2-(ethoxymethyl)phenyl]methyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111736401

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111997222) is 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is CCOCC1CCN(/C(=N\C)NCC(C)Sc2ccccc2)C1.I.
What is the InChIKey of 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YYTKFKHLTKRBTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3OS.HI/c1-4-22-14-16-10-11-21(13-16)18(19-3)20-12-15(2)23-17-8-6-5-7-9-17;/h5-9,15-16H,4,10-14H2,1-3H3,(H,19,20);1H.
What are the key properties of 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide?
3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 463.43 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxymethyl)-N'-methyl-N-(2-phenylsulfanylpropyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111997222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).