3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

C19H33IN4O4S — CID 111747181

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C19H32N4O4S.HI/c1-16-4-6-18(7-5-16)28(24,25)22-10-9-21-19(20-2)23-11-8-17(14-23)15-27-13-12-26-3;/h4-7,17,22H,8-15H2,1-3H3,(H,20,21);1H
InChIKeyYYRXKGTWXHJPSK-UHFFFAOYSA-N
MW540.47 g/mol
LogP1.45
Rot. Bonds10

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111747181) has the molecular formula C19H33IN4O4S and a molecular weight of 540.47 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111747181
Molecular FormulaC19H33IN4O4S
Molecular Weight540.47 g/mol
Exact Mass540.13
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)N1CCC(COCCOC)C1.I
InChIInChI=1S/C19H32N4O4S.HI/c1-16-4-6-18(7-5-16)28(24,25)22-10-9-21-19(20-2)23-11-8-17(14-23)15-27-13-12-26-3;/h4-7,17,22H,8-15H2,1-3H3,(H,20,21);1H
InChIKeyYYRXKGTWXHJPSK-UHFFFAOYSA-N
XLogP1.45
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 51.45
H-Bond Donors ≤ 52
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

3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-(4-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111745980
N-[2-(ethylsulfonylamino)ethyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745581
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745881
3-(2-methoxyethoxymethyl)-N-[3-(2-methoxyethoxy)propyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111747201
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111746455
N-[2-[(3-chlorophenyl)sulfonylamino]ethyl]-3-(methoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111735846
4-methoxy-N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]benzamide
CID 111746507
N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109442601
N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]furan-2-carboxamide
CID 111746834
N-[4-(2-methoxyethoxy)butyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111745993
tert-butyl N-[2-[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]ethyl]carbamate
CID 111745887
N-ethyl-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746458

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111747181) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)N1CCC(COCCOC)C1.I.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is YYRXKGTWXHJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S.HI/c1-16-4-6-18(7-5-16)28(24,25)22-10-9-21-19(20-2)23-11-8-17(14-23)15-27-13-12-26-3;/h4-7,17,22H,8-15H2,1-3H3,(H,20,21);1H.
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 540.47 g/mol, XLogP of 1.45, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111747181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).