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

C18H33IN4O3S — CID 111001214

IUPAC1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NCCOC)cc1)NC(C)C(C)C.I
InChIInChI=1S/C18H32N4O3S.HI/c1-6-19-18(22-15(4)14(2)3)20-13-16-7-9-17(10-8-16)26(23,24)21-11-12-25-5;/h7-10,14-15,21H,6,11-13H2,1-5H3,(H2,19,20,22);1H
InChIKeyMMJAOKNZDFZUBN-UHFFFAOYSA-N
MW512.46 g/mol
LogP2.33
Rot. Bonds10

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

1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111001214) has the molecular formula C18H33IN4O3S and a molecular weight of 512.46 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
PubChem CID111001214
Molecular FormulaC18H33IN4O3S
Molecular Weight512.46 g/mol
Exact Mass512.13
IUPAC Name1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(S(=O)(=O)NCCOC)cc1)NC(C)C(C)C.I
InChIInChI=1S/C18H32N4O3S.HI/c1-6-19-18(22-15(4)14(2)3)20-13-16-7-9-17(10-8-16)26(23,24)21-11-12-25-5;/h7-10,14-15,21H,6,11-13H2,1-5H3,(H2,19,20,22);1H
InChIKeyMMJAOKNZDFZUBN-UHFFFAOYSA-N
XLogP2.33
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 52.33
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-3-(3-methylbutan-2-yl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111002083
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243966
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111229289
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111175931
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111361563
1-butyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072709
1-ethyl-3-(2-methoxyethyl)-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110939469
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111001670
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111829528
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226032
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111182474
1-ethyl-3-(3-methylbutyl)-2-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 110978655

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide (CID 111001214) is 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide is CCN/C(=N\Cc1ccc(S(=O)(=O)NCCOC)cc1)NC(C)C(C)C.I.
What is the InChIKey of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is MMJAOKNZDFZUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O3S.HI/c1-6-19-18(22-15(4)14(2)3)20-13-16-7-9-17(10-8-16)26(23,24)21-11-12-25-5;/h7-10,14-15,21H,6,11-13H2,1-5H3,(H2,19,20,22);1H.
What are the key properties of 1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide?
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3-methylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 512.46 g/mol, XLogP of 2.33, 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-(3-methylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111001214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).