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

C24H37IN4O2S — CID 111171672

IUPAC1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C24H36N4O2S.HI/c1-5-25-24(27-20(4)11-12-21-9-7-6-8-10-21)26-17-22-13-15-23(16-14-22)18-31(29,30)28-19(2)3;/h6-10,13-16,19-20,28H,5,11-12,17-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyMGLFAGKWCPNQEN-UHFFFAOYSA-N
MW572.56 g/mol
LogP4.21
Rot. Bonds11

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

1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111171672) has the molecular formula C24H37IN4O2S and a molecular weight of 572.56 g/mol. Its IUPAC name is 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111171672
Molecular FormulaC24H37IN4O2S
Molecular Weight572.56 g/mol
Exact Mass572.17
IUPAC Name1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C24H36N4O2S.HI/c1-5-25-24(27-20(4)11-12-21-9-7-6-8-10-21)26-17-22-13-15-23(16-14-22)18-31(29,30)28-19(2)3;/h6-10,13-16,19-20,28H,5,11-12,17-18H2,1-4H3,(H2,25,26,27);1H
InChIKeyMGLFAGKWCPNQEN-UHFFFAOYSA-N
XLogP4.21
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.56
LogP ≤ 54.21
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-(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
1-ethyl-3-propan-2-yl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111126511
1-ethyl-2-(2-ethylsulfonylethyl)-3-(4-phenylbutan-2-yl)guanidine
CID 111171873
1-ethyl-3-(3-phenylpropyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111198636
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111231188
1-ethyl-3-(1-phenylethyl)-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110948392
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111772739
5-[[[ethylamino-(4-phenylbutan-2-ylamino)methylidene]amino]methyl]furan-2-carboxamide;hydroiodide
CID 111908184
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111659838
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111190046
2-[2-(diethylsulfamoyl)ethyl]-1-ethyl-3-(4-phenylbutan-2-yl)guanidine
CID 111761605

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111171672) is 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MGLFAGKWCPNQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O2S.HI/c1-5-25-24(27-20(4)11-12-21-9-7-6-8-10-21)26-17-22-13-15-23(16-14-22)18-31(29,30)28-19(2)3;/h6-10,13-16,19-20,28H,5,11-12,17-18H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(4-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 572.56 g/mol, XLogP of 4.21, 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-phenylbutan-2-yl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111171672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).