1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

C24H37IN4O2S — CID 111659838

IUPAC1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C24H36N4O2S.HI/c1-6-25-24(26-15-20(5)23-9-7-8-19(4)14-23)27-16-21-10-12-22(13-11-21)17-31(29,30)28-18(2)3;/h7-14,18,20,28H,6,15-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyOOBFGLBTUOUGFA-UHFFFAOYSA-N
MW572.56 g/mol
LogP4.30
Rot. Bonds10

About 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111659838) has the molecular formula C24H37IN4O2S and a molecular weight of 572.56 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111659838
Molecular FormulaC24H37IN4O2S
Molecular Weight572.56 g/mol
Exact Mass572.17
IUPAC Name1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(C)c1cccc(C)c1.I
InChIInChI=1S/C24H36N4O2S.HI/c1-6-25-24(26-15-20(5)23-9-7-8-19(4)14-23)27-16-21-10-12-22(13-11-21)17-31(29,30)28-18(2)3;/h7-14,18,20,28H,6,15-17H2,1-5H3,(H2,25,26,27);1H
InChIKeyOOBFGLBTUOUGFA-UHFFFAOYSA-N
XLogP4.30
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-3-[2-(3-methylphenyl)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111659320
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659503
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111899760
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(4-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111659337
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111659313
3-[[[ethylamino-[2-(3-methylphenyl)propylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111659709
1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111942740
1-cyclopropyl-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987917
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine;hydroiodide
CID 111659493
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846950
1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111171672
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(3-methylphenyl)propyl]guanidine
CID 111659715

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111659838) is 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(C)c1cccc(C)c1.I.
What is the InChIKey of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is OOBFGLBTUOUGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S.HI/c1-6-25-24(26-15-20(5)23-9-7-8-19(4)14-23)27-16-21-10-12-22(13-11-21)17-31(29,30)28-18(2)3;/h7-14,18,20,28H,6,15-17H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 572.56 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111659838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).