1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C19H35IN4O3S — CID 111607864

IUPAC1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCC(C)(C)OC.I
InChIInChI=1S/C19H34N4O3S.HI/c1-7-20-18(22-14-19(4,5)26-6)21-12-16-10-8-9-11-17(16)13-27(24,25)23-15(2)3;/h8-11,15,23H,7,12-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyCWTJYVYKCKBWIP-UHFFFAOYSA-N
MW526.49 g/mol
LogP2.61
Rot. Bonds10

About 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111607864) has the molecular formula C19H35IN4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111607864
Molecular FormulaC19H35IN4O3S
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCC(C)(C)OC.I
InChIInChI=1S/C19H34N4O3S.HI/c1-7-20-18(22-14-19(4,5)26-6)21-12-16-10-8-9-11-17(16)13-27(24,25)23-15(2)3;/h8-11,15,23H,7,12-14H2,1-6H3,(H2,20,21,22);1H
InChIKeyCWTJYVYKCKBWIP-UHFFFAOYSA-N
XLogP2.61
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
1-(2-ethoxyethyl)-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111894490
1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110974120
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111360304
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607852
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-(2-methoxy-2-methylpropyl)guanidine;hydroiodide
CID 111607064
1-cyclopentyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990456
1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110948392
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[(2-methylphenyl)methyl]guanidine
CID 111607071

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111607864) is 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCC(C)(C)OC.I.
What is the InChIKey of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is CWTJYVYKCKBWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S.HI/c1-7-20-18(22-14-19(4,5)26-6)21-12-16-10-8-9-11-17(16)13-27(24,25)23-15(2)3;/h8-11,15,23H,7,12-14H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 2.61, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxy-2-methylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111607864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).