1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

C20H29IN4O2S — CID 111635509

IUPAC1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1ccccc1CC.I
InChIInChI=1S/C20H28N4O2S.HI/c1-4-16-10-6-7-11-17(16)14-22-20(21-5-2)23-15-18-12-8-9-13-19(18)24-27(3,25)26;/h6-13,24H,4-5,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyLUSKBUNJGLLRFK-UHFFFAOYSA-N
MW516.45 g/mol
LogP3.49
Rot. Bonds8

About 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111635509) has the molecular formula C20H29IN4O2S and a molecular weight of 516.45 g/mol. Its IUPAC name is 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
PubChem CID111635509
Molecular FormulaC20H29IN4O2S
Molecular Weight516.45 g/mol
Exact Mass516.11
IUPAC Name1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1ccccc1CC.I
InChIInChI=1S/C20H28N4O2S.HI/c1-4-16-10-6-7-11-17(16)14-22-20(21-5-2)23-15-18-12-8-9-13-19(18)24-27(3,25)26;/h6-13,24H,4-5,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeyLUSKBUNJGLLRFK-UHFFFAOYSA-N
XLogP3.49
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.45
LogP ≤ 53.49
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-[(2-fluorophenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111266568
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 111014330
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-(3-phenylpropyl)guanidine
CID 111199894
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111248521
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111339502
1-ethyl-3-(2-ethyl-2-phenylbutyl)-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111694293
1-ethyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555665
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]guanidine;hydroiodide
CID 111590728
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide
CID 111280450
1-[2-(diethylamino)-2-phenylethyl]-3-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine
CID 111010781
1-ethyl-2-[[2-(methanesulfonamido)phenyl]methyl]-3-octan-2-ylguanidine;hydroiodide
CID 111212854
1-ethyl-2-[(2-ethylphenyl)methyl]-3-[3-(methanesulfonamido)propyl]guanidine;hydroiodide
CID 111636070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide (CID 111635509) is 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1NS(C)(=O)=O)NCc1ccccc1CC.I.
What is the InChIKey of 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is LUSKBUNJGLLRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S.HI/c1-4-16-10-6-7-11-17(16)14-22-20(21-5-2)23-15-18-12-8-9-13-19(18)24-27(3,25)26;/h6-13,24H,4-5,14-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 516.45 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[2-(methanesulfonamido)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111635509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).