2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

C20H28ClIN4O3S — CID 111175931

IUPAC2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(=O)(=O)NCCOC)cc1.I
InChIInChI=1S/C20H27ClN4O3S.HI/c1-3-22-20(24-15-17-5-4-6-18(21)13-17)23-14-16-7-9-19(10-8-16)29(26,27)25-11-12-28-2;/h4-10,13,25H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyWXCLCLGMVCBRFZ-UHFFFAOYSA-N
MW566.89 g/mol
LogP3.14
Rot. Bonds10

About 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111175931) has the molecular formula C20H28ClIN4O3S and a molecular weight of 566.89 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111175931
Molecular FormulaC20H28ClIN4O3S
Molecular Weight566.89 g/mol
Exact Mass566.06
IUPAC Name2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(=O)(=O)NCCOC)cc1.I
InChIInChI=1S/C20H27ClN4O3S.HI/c1-3-22-20(24-15-17-5-4-6-18(21)13-17)23-14-16-7-9-19(10-8-16)29(26,27)25-11-12-28-2;/h4-10,13,25H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyWXCLCLGMVCBRFZ-UHFFFAOYSA-N
XLogP3.14
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.89
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243966
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111176829
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(methoxymethyl)phenyl]methyl]guanidine
CID 111176640
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylamino)phenyl]methyl]guanidine
CID 111177240
1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474636
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111176022
1-[(3-chlorophenyl)methyl]-3-ethyl-2-[[3-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111176654
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001214
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111876629
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111175928
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111829528
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111229289

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111175931) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCc1ccc(S(=O)(=O)NCCOC)cc1.I.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is WXCLCLGMVCBRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27ClN4O3S.HI/c1-3-22-20(24-15-17-5-4-6-18(21)13-17)23-14-16-7-9-19(10-8-16)29(26,27)25-11-12-28-2;/h4-10,13,25H,3,11-12,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 566.89 g/mol, XLogP of 3.14, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111175931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).