1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C21H31IN4O2S — CID 111649353

IUPAC1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-5-23-21(24-10-9-18-12-16(2)11-17(3)13-18)25-15-19-7-6-8-20(14-19)28(26,27)22-4;/h6-8,11-14,22H,5,9-10,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyYKUMZYZZZIQDEQ-UHFFFAOYSA-N
MW530.48 g/mol
LogP3.13
Rot. Bonds8

About 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111649353) has the molecular formula C21H31IN4O2S and a molecular weight of 530.48 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111649353
Molecular FormulaC21H31IN4O2S
Molecular Weight530.48 g/mol
Exact Mass530.12
IUPAC Name1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCCc1cc(C)cc(C)c1.I
InChIInChI=1S/C21H30N4O2S.HI/c1-5-23-21(24-10-9-18-12-16(2)11-17(3)13-18)25-15-19-7-6-8-20(14-19)28(26,27)22-4;/h6-8,11-14,22H,5,9-10,15H2,1-4H3,(H2,23,24,25);1H
InChIKeyYKUMZYZZZIQDEQ-UHFFFAOYSA-N
XLogP3.13
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.48
LogP ≤ 53.13
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-2-[[3-(methylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471706
3-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111649135
1-ethyl-3-[(2-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111360626
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111983648
1-ethyl-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111591437
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111169563
1-ethyl-3-(2-methyl-2-piperidin-1-ylpropyl)-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111320241
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111289052
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111229221
4-[[[[2-(3,5-dimethylphenyl)ethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide
CID 111649470
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111649353) is 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(S(=O)(=O)NC)c1)NCCc1cc(C)cc(C)c1.I.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is YKUMZYZZZIQDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S.HI/c1-5-23-21(24-10-9-18-12-16(2)11-17(3)13-18)25-15-19-7-6-8-20(14-19)28(26,27)22-4;/h6-8,11-14,22H,5,9-10,15H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 530.48 g/mol, XLogP of 3.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111649353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).