3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide

C17H28N4O4S — CID 111746455

IUPAC3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C17H28N4O4S/c1-19-17(21-8-7-15(12-21)13-25-10-9-24-2)20-11-14-3-5-16(6-4-14)26(18,22)23/h3-6,15H,7-13H2,1-2H3,(H,19,20)(H2,18,22,23)
InChIKeyIWZKDJXSCIAPFW-UHFFFAOYSA-N
MW384.50 g/mol
LogP0.39
Rot. Bonds8

About 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide

3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111746455) has the molecular formula C17H28N4O4S and a molecular weight of 384.50 g/mol. Its IUPAC name is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111746455
Molecular FormulaC17H28N4O4S
Molecular Weight384.50 g/mol
Exact Mass384.18
IUPAC Name3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1ccc(S(N)(=O)=O)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C17H28N4O4S/c1-19-17(21-8-7-15(12-21)13-25-10-9-24-2)20-11-14-3-5-16(6-4-14)26(18,22)23/h3-6,15H,7-13H2,1-2H3,(H,19,20)(H2,18,22,23)
InChIKeyIWZKDJXSCIAPFW-UHFFFAOYSA-N
XLogP0.39
TPSA106.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 50.39
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'}

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Related Compounds

3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745881
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746531
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746530
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111748087
N-[[4-(dimethylamino)phenyl]methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111746795
N,N-diethyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide;hydroiodide
CID 111747742
N-butyl-4-[[[C-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-N-methylcarbonimidoyl]amino]methyl]benzamide
CID 111747611
3-(2-methoxyethoxymethyl)-N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 111746367
3-(methoxymethyl)-N'-methyl-N-[[4-(methylsulfamoyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735388
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-phenylmethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746104
N-[(3-fluoro-4-methoxyphenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746419

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide (CID 111746455) is 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is C/N=C(/NCc1ccc(S(N)(=O)=O)cc1)N1CCC(COCCOC)C1.
What is the InChIKey of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is IWZKDJXSCIAPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O4S/c1-19-17(21-8-7-15(12-21)13-25-10-9-24-2)20-11-14-3-5-16(6-4-14)26(18,22)23/h3-6,15H,7-13H2,1-2H3,(H,19,20)(H2,18,22,23).
What are the key properties of 3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide?
3-(2-methoxyethoxymethyl)-N'-methyl-N-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 384.50 g/mol, XLogP of 0.39, 8 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-[(4-sulfamoylphenyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111746455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).