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

C19H27IN4O3S — CID 111811681

IUPAC1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cccc(S(=O)(=O)NCCOC)c2)cc1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-3-15-7-9-17(10-8-15)23-19(20)21-14-16-5-4-6-18(13-16)27(24,25)22-11-12-26-2;/h4-10,13,22H,3,11-12,14H2,1-2H3,(H3,20,21,23);1H
InChIKeyJZMMPKMEBSMWLN-UHFFFAOYSA-N
MW518.42 g/mol
LogP2.72
Rot. Bonds9

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

1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111811681) has the molecular formula C19H27IN4O3S and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111811681
Molecular FormulaC19H27IN4O3S
Molecular Weight518.42 g/mol
Exact Mass518.08
IUPAC Name1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCc1ccc(N/C(N)=N/Cc2cccc(S(=O)(=O)NCCOC)c2)cc1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-3-15-7-9-17(10-8-15)23-19(20)21-14-16-5-4-6-18(13-16)27(24,25)22-11-12-26-2;/h4-10,13,22H,3,11-12,14H2,1-2H3,(H3,20,21,23);1H
InChIKeyJZMMPKMEBSMWLN-UHFFFAOYSA-N
XLogP2.72
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 52.72
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-(2-methoxyethylsulfamoyl)phenyl]methyl]-1-(4-methoxyphenyl)guanidine
CID 111811710
1-cyclohexyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111811713
2-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 111068622
2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111811705
1-(4-ethylphenyl)-2-[2-[(3-nitrophenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111085250
1-(2,3-dihydro-1H-inden-5-yl)-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine
CID 111072741
1-(4-methoxyphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059365
1-(4-ethylphenyl)-2-[(3-hydroxyphenyl)methyl]guanidine;hydroiodide
CID 111045959
3-(aminomethyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 16786055
1-ethyl-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474636
N'-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111811655
1-(3-ethylphenyl)-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111059401

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide (CID 111811681) is 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is CCc1ccc(N/C(N)=N/Cc2cccc(S(=O)(=O)NCCOC)c2)cc1.I.
What is the InChIKey of 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is JZMMPKMEBSMWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.HI/c1-3-15-7-9-17(10-8-15)23-19(20)21-14-16-5-4-6-18(13-16)27(24,25)22-11-12-26-2;/h4-10,13,22H,3,11-12,14H2,1-2H3,(H3,20,21,23);1H.
What are the key properties of 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide?
1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 2.72, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylphenyl)-2-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111811681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).