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

C21H31IN4O3S — CID 111243966

IUPAC1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NCCOC)cc1)NCc1ccc(C)cc1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-4-22-21(23-15-18-7-5-17(2)6-8-18)24-16-19-9-11-20(12-10-19)29(26,27)25-13-14-28-3;/h5-12,25H,4,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyCKYXUDVBTDGPLI-UHFFFAOYSA-N
MW546.48 g/mol
LogP2.79
Rot. Bonds10

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

1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111243966) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111243966
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NCCOC)cc1)NCc1ccc(C)cc1.I
InChIInChI=1S/C21H30N4O3S.HI/c1-4-22-21(23-15-18-7-5-17(2)6-8-18)24-16-19-9-11-20(12-10-19)29(26,27)25-13-14-28-3;/h5-12,25H,4,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyCKYXUDVBTDGPLI-UHFFFAOYSA-N
XLogP2.79
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.79
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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001214
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111182474
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111229289
1-ethyl-3-(2-methoxyethyl)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 110939524
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylbenzamide
CID 108758979
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111361563
methyl N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 108735953
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469
1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 110965310
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]guanidine
CID 111243385
1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474636

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111243966) is 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NCCOC)cc1)NCc1ccc(C)cc1.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is CKYXUDVBTDGPLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-4-22-21(23-15-18-7-5-17(2)6-8-18)24-16-19-9-11-20(12-10-19)29(26,27)25-13-14-28-3;/h5-12,25H,4,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 2.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111243966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).