2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C19H34IN5O3S — CID 111022048

IUPAC2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)N1CCOCC1.I
InChIInChI=1S/C19H33N5O3S.HI/c1-5-20-19(21-14-16(2)24-10-12-27-13-11-24)22-15-17-8-6-7-9-18(17)28(25,26)23(3)4;/h6-9,16H,5,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyVKJFYKACWZEKTH-UHFFFAOYSA-N
MW539.48 g/mol
LogP1.33
Rot. Bonds8

About 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111022048) has the molecular formula C19H34IN5O3S and a molecular weight of 539.48 g/mol. Its IUPAC name is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111022048
Molecular FormulaC19H34IN5O3S
Molecular Weight539.48 g/mol
Exact Mass539.14
IUPAC Name2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)N1CCOCC1.I
InChIInChI=1S/C19H33N5O3S.HI/c1-5-20-19(21-14-16(2)24-10-12-27-13-11-24)22-15-17-8-6-7-9-18(17)28(25,26)23(3)4;/h6-9,16H,5,10-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyVKJFYKACWZEKTH-UHFFFAOYSA-N
XLogP1.33
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022049
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972892
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111022029
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111020831
1-ethyl-3-[2-(4-methylpiperidin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375512
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenylsulfanylpropyl)guanidine
CID 111677622
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine
CID 111685080
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine
CID 111020735
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258919
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(5-methylhexan-2-yl)guanidine
CID 111203938
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111935752

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111022048) is 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N(C)C)NCC(C)N1CCOCC1.I.
What is the InChIKey of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is VKJFYKACWZEKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5O3S.HI/c1-5-20-19(21-14-16(2)24-10-12-27-13-11-24)22-15-17-8-6-7-9-18(17)28(25,26)23(3)4;/h6-9,16H,5,10-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 1.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111022048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).