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

C23H35IN4O3S — CID 111273724

IUPAC3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-5-24-23(27(4)15-16-30-22-9-7-6-8-10-22)25-17-20-11-13-21(14-12-20)18-31(28,29)26-19(2)3;/h6-14,19,26H,5,15-18H2,1-4H3,(H,24,25);1H
InChIKeyHCJHPJVXLCZANK-UHFFFAOYSA-N
MW574.53 g/mol
LogP3.61
Rot. Bonds11

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

3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111273724) has the molecular formula C23H35IN4O3S and a molecular weight of 574.53 g/mol. Its IUPAC name is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111273724
Molecular FormulaC23H35IN4O3S
Molecular Weight574.53 g/mol
Exact Mass574.15
IUPAC Name3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)N(C)CCOc1ccccc1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-5-24-23(27(4)15-16-30-22-9-7-6-8-10-22)25-17-20-11-13-21(14-12-20)18-31(28,29)26-19(2)3;/h6-14,19,26H,5,15-18H2,1-4H3,(H,24,25);1H
InChIKeyHCJHPJVXLCZANK-UHFFFAOYSA-N
XLogP3.61
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 53.61
H-Bond Donors ≤ 52
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

3-ethyl-1-methyl-2-[(4-methylsulfonylphenyl)methyl]-1-(2-phenoxyethyl)guanidine
CID 111273249
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111273808
3-ethyl-2-[2-(ethylsulfonylamino)ethyl]-1-methyl-1-(2-phenoxyethyl)guanidine
CID 111273809
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111273186
3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methyl-1-(2-phenoxyethyl)guanidine;hydroiodide
CID 111274520
3-ethyl-1-methyl-2-[4-[methyl(propan-2-yl)amino]butyl]-1-(2-phenoxyethyl)guanidine
CID 111273245
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109422027
N-[3-[[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]methyl]phenyl]acetamide
CID 111273983
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-(thiophen-2-ylmethyl)guanidine
CID 111273137
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 109422028
N-benzyl-2-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]acetamide
CID 111273935
N-butan-2-yl-3-[[ethylamino-[methyl(2-phenoxyethyl)amino]methylidene]amino]propanamide;hydroiodide
CID 111273464

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide (CID 111273724) is 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(CS(=O)(=O)NC(C)C)cc1)N(C)CCOc1ccccc1.I.
What is the InChIKey of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HCJHPJVXLCZANK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S.HI/c1-5-24-23(27(4)15-16-30-22-9-7-6-8-10-22)25-17-20-11-13-21(14-12-20)18-31(28,29)26-19(2)3;/h6-14,19,26H,5,15-18H2,1-4H3,(H,24,25);1H.
What are the key properties of 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide?
3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 574.53 g/mol, XLogP of 3.61, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-methyl-1-(2-phenoxyethyl)-2-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111273724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).