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

C20H37IN4O2S — CID 111942740

IUPAC1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCCC(C)C.I
InChIInChI=1S/C20H36N4O2S.HI/c1-6-21-20(22-13-7-8-16(2)3)23-14-18-9-11-19(12-10-18)15-27(25,26)24-17(4)5;/h9-12,16-17,24H,6-8,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyWWQGYJPAZCLXDI-UHFFFAOYSA-N
MW524.51 g/mol
LogP3.62
Rot. Bonds11

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

1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111942740) has the molecular formula C20H37IN4O2S and a molecular weight of 524.51 g/mol. Its IUPAC name is 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111942740
Molecular FormulaC20H37IN4O2S
Molecular Weight524.51 g/mol
Exact Mass524.17
IUPAC Name1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCCC(C)C.I
InChIInChI=1S/C20H36N4O2S.HI/c1-6-21-20(22-13-7-8-16(2)3)23-14-18-9-11-19(12-10-18)15-27(25,26)24-17(4)5;/h9-12,16-17,24H,6-8,13-15H2,1-5H3,(H2,21,22,23);1H
InChIKeyWWQGYJPAZCLXDI-UHFFFAOYSA-N
XLogP3.62
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(cyclopropylmethoxy)propyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111392258
1-cyclopropyl-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110987917
1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
2-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-ethyl-3-(4-methylpentyl)guanidine;hydroiodide
CID 111942960
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111208893
N-ethyl-4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]benzamide
CID 111942415
1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111171672
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
1-(2,2-diethyl-4-hydroxybutyl)-3-ethyl-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111716574
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111846950
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111659838

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111942740) is 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NCCCC(C)C.I.
What is the InChIKey of 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WWQGYJPAZCLXDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O2S.HI/c1-6-21-20(22-13-7-8-16(2)3)23-14-18-9-11-19(12-10-18)15-27(25,26)24-17(4)5;/h9-12,16-17,24H,6-8,13-15H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 524.51 g/mol, XLogP of 3.62, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(4-methylpentyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111942740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).