N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

C17H28IN3OS — CID 111749448

IUPACN-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOC)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-17(19-10-12-21-2)20-11-9-15(13-20)14-22-16-7-5-4-6-8-16;/h4-8,15H,3,9-14H2,1-2H3,(H,18,19);1H
InChIKeySPBIKYZPAPYMFL-UHFFFAOYSA-N
MW449.40 g/mol
LogP3.33
Rot. Bonds7

About N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111749448) has the molecular formula C17H28IN3OS and a molecular weight of 449.40 g/mol. Its IUPAC name is N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111749448
Molecular FormulaC17H28IN3OS
Molecular Weight449.40 g/mol
Exact Mass449.10
IUPAC NameN-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CCOC)N1CCC(CSc2ccccc2)C1.I
InChIInChI=1S/C17H27N3OS.HI/c1-3-18-17(19-10-12-21-2)20-11-9-15(13-20)14-22-16-7-5-4-6-8-16;/h4-8,15H,3,9-14H2,1-2H3,(H,18,19);1H
InChIKeySPBIKYZPAPYMFL-UHFFFAOYSA-N
XLogP3.33
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.40
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111748737
N-ethyl-N'-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111749678
N-ethyl-N'-(3-morpholin-4-ylpropyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749335
2-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111749654
N-ethyl-N'-(2-methoxyethyl)-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736890
N-cyclopentyl-3-[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]propanamide
CID 111749331
3-benzyl-N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111725422
N'-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111748926
N-ethyl-N'-[2-(2-methoxyethoxy)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111526110
4-[[[ethylamino-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]methylidene]amino]methyl]-N-methylbenzamide
CID 111749086
N'-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide
CID 111749204
N-(2-methoxyethyl)-2-[[N-methyl-C-[3-(phenylsulfanylmethyl)pyrrolidin-1-yl]carbonimidoyl]amino]acetamide;hydroiodide
CID 111748791

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide (CID 111749448) is N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CCOC)N1CCC(CSc2ccccc2)C1.I.
What is the InChIKey of N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is SPBIKYZPAPYMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3OS.HI/c1-3-18-17(19-10-12-21-2)20-11-9-15(13-20)14-22-16-7-5-4-6-8-16;/h4-8,15H,3,9-14H2,1-2H3,(H,18,19);1H.
What are the key properties of N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 449.40 g/mol, XLogP of 3.33, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-methoxyethyl)-3-(phenylsulfanylmethyl)pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111749448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).