1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C23H35IN4O3S — CID 109493181

IUPAC1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-6-25-22(26-15-17-7-13-20(14-8-17)31(29,30)24-5)27-16-21(28)18-9-11-19(12-10-18)23(2,3)4;/h7-14,21,24,28H,6,15-16H2,1-5H3,(H2,25,26,27);1H
InChIKeyHJVMNFLGSBTBRX-UHFFFAOYSA-N
MW574.53 g/mol
LogP3.30
Rot. Bonds8

About 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109493181) has the molecular formula C23H35IN4O3S and a molecular weight of 574.53 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID109493181
Molecular FormulaC23H35IN4O3S
Molecular Weight574.53 g/mol
Exact Mass574.15
IUPAC Name1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(O)c1ccc(C(C)(C)C)cc1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-6-25-22(26-15-17-7-13-20(14-8-17)31(29,30)24-5)27-16-21(28)18-9-11-19(12-10-18)23(2,3)4;/h7-14,21,24,28H,6,15-16H2,1-5H3,(H2,25,26,27);1H
InChIKeyHJVMNFLGSBTBRX-UHFFFAOYSA-N
XLogP3.30
TPSA102.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 53.30
H-Bond Donors ≤ 54
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

1-ethyl-3-[2-hydroxy-2-(4-propan-2-yloxyphenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 109494061
1-ethyl-3-(2-ethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111890928
1-ethyl-3-(2-methoxy-3,3-dimethylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111710218
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111701902
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111701903
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-ethyl-3-[2-hydroxy-2-(4-methylphenyl)ethyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245214
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420195
1-ethyl-3-[2-(3-methylphenyl)propyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111659320
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420569
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(imidazol-1-ylmethyl)phenyl]methyl]guanidine
CID 109493238

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 109493181) is 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NC)cc1)NCC(O)c1ccc(C(C)(C)C)cc1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HJVMNFLGSBTBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S.HI/c1-6-25-22(26-15-17-7-13-20(14-8-17)31(29,30)24-5)27-16-21(28)18-9-11-19(12-10-18)23(2,3)4;/h7-14,21,24,28H,6,15-16H2,1-5H3,(H2,25,26,27);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.53 g/mol, XLogP of 3.30, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109493181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).