2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

C18H33IN4O3S — CID 111234892

IUPAC2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NC(C)COC.I
InChIInChI=1S/C18H32N4O3S.HI/c1-7-19-17(21-14(2)13-25-6)20-12-15-10-8-9-11-16(15)26(23,24)22-18(3,4)5;/h8-11,14,22H,7,12-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyHHNRGAPYGIYSKK-UHFFFAOYSA-N
MW512.46 g/mol
LogP2.47
Rot. Bonds8

About 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (PubChem CID 111234892) has the molecular formula C18H33IN4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
PubChem CID111234892
Molecular FormulaC18H33IN4O3S
Molecular Weight512.46 g/mol
Exact Mass512.13
IUPAC Name2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NC(C)COC.I
InChIInChI=1S/C18H32N4O3S.HI/c1-7-19-17(21-14(2)13-25-6)20-12-15-10-8-9-11-16(15)26(23,24)22-18(3,4)5;/h8-11,14,22H,7,12-13H2,1-6H3,(H2,19,20,21);1H
InChIKeyHHNRGAPYGIYSKK-UHFFFAOYSA-N
XLogP2.47
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.47
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

2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine
CID 111234893
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111000668
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111082272
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225774
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111400925
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111004833
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110987933
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222321
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide
CID 111235808
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-prop-2-enylguanidine
CID 110980111
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359382

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide (CID 111234892) is 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1S(=O)(=O)NC(C)(C)C)NC(C)COC.I.
What is the InChIKey of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
The InChIKey is HHNRGAPYGIYSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S.HI/c1-7-19-17(21-14(2)13-25-6)20-12-15-10-8-9-11-16(15)26(23,24)22-18(3,4)5;/h8-11,14,22H,7,12-13H2,1-6H3,(H2,19,20,21);1H.
What are the key properties of 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide?
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 2.47, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-(1-methoxypropan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111234892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).