1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C22H37IN6O2S — CID 111278234

IUPAC1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C22H36N6O2S.HI/c1-6-23-22(24-12-9-13-28-19(5)14-18(4)26-28)25-15-20-10-7-8-11-21(20)16-31(29,30)27-17(2)3;/h7-8,10-11,14,17,27H,6,9,12-13,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyIQHDYIZXFBOWPE-UHFFFAOYSA-N
MW576.55 g/mol
LogP3.09
Rot. Bonds11

About 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111278234) has the molecular formula C22H37IN6O2S and a molecular weight of 576.55 g/mol. Its IUPAC name is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111278234
Molecular FormulaC22H37IN6O2S
Molecular Weight576.55 g/mol
Exact Mass576.17
IUPAC Name1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCn1nc(C)cc1C.I
InChIInChI=1S/C22H36N6O2S.HI/c1-6-23-22(24-12-9-13-28-19(5)14-18(4)26-28)25-15-20-10-7-8-11-21(20)16-31(29,30)27-17(2)3;/h7-8,10-11,14,17,27H,6,9,12-13,15-16H2,1-5H3,(H2,23,24,25);1H
InChIKeyIQHDYIZXFBOWPE-UHFFFAOYSA-N
XLogP3.09
TPSA100.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
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

1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111278656
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111280450
1-ethyl-3-pentyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111129994
1-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111225594
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111266927
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111280968
1-ethyl-3-(3-methoxypropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110974120
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111280700
1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111198636
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111360304
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111278234) is 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CS(=O)(=O)NC(C)C)NCCCn1nc(C)cc1C.I.
What is the InChIKey of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is IQHDYIZXFBOWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2S.HI/c1-6-23-22(24-12-9-13-28-19(5)14-18(4)26-28)25-15-20-10-7-8-11-21(20)16-31(29,30)27-17(2)3;/h7-8,10-11,14,17,27H,6,9,12-13,15-16H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 576.55 g/mol, XLogP of 3.09, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111278234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).