1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C20H29IN4O2S — CID 111283024

IUPAC1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCc2cccc(S(=O)(=O)NC)c2)cc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-16-9-11-17(12-10-16)15-24(4)20(21-2)23-14-18-7-6-8-19(13-18)27(25,26)22-3;/h6-13,22H,5,14-15H2,1-4H3,(H,21,23);1H
InChIKeyTXFOGVNZCVXWIB-UHFFFAOYSA-N
MW516.45 g/mol
LogP2.98
Rot. Bonds7

About 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111283024) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111283024
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(CN(C)/C(=N\C)NCc2cccc(S(=O)(=O)NC)c2)cc1.I
InChIInChI=1S/C20H28N4O2S.HI/c1-5-16-9-11-17(12-10-16)15-24(4)20(21-2)23-14-18-7-6-8-19(13-18)27(25,26)22-3;/h6-13,22H,5,14-15H2,1-4H3,(H,21,23);1H
InChIKeyTXFOGVNZCVXWIB-UHFFFAOYSA-N
XLogP2.98
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 52.98
H-Bond Donors ≤ 52
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

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111289121
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111305448
1,2-dimethyl-1-[(4-methylsulfanylphenyl)methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111299065
3-ethyl-1-methyl-1-[(4-methylphenyl)methyl]-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111289052
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342
2-methyl-1-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110915238
1-[(3,4-dichlorophenyl)methyl]-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111306171
1-benzyl-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110950525
1-butyl-1,2-dimethyl-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111159143
3-[[[N,N'-dimethyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-ethylbenzamide;hydroiodide
CID 111288880
1-benzyl-3-[[3-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951285
1-benzyl-3-[[3-(dimethylamino)phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 110951993

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111283024) is 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCc1ccc(CN(C)/C(=N\C)NCc2cccc(S(=O)(=O)NC)c2)cc1.I.
What is the InChIKey of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is TXFOGVNZCVXWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-5-16-9-11-17(12-10-16)15-24(4)20(21-2)23-14-18-7-6-8-19(13-18)27(25,26)22-3;/h6-13,22H,5,14-15H2,1-4H3,(H,21,23);1H.
What are the key properties of 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)methyl]-1,2-dimethyl-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111283024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).