1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide

C19H27IN4O3S — CID 111249416

IUPAC1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCc1cccc(OC)c1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-15-7-9-18(10-8-15)27(24,25)23-12-11-21-19(20-2)22-14-16-5-4-6-17(13-16)26-3;/h4-10,13,23H,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyINKMUCKAQNCGBN-UHFFFAOYSA-N
MW518.42 g/mol
LogP2.27
Rot. Bonds8

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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (PubChem CID 111249416) has the molecular formula C19H27IN4O3S and a molecular weight of 518.42 g/mol. Its IUPAC name is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
PubChem CID111249416
Molecular FormulaC19H27IN4O3S
Molecular Weight518.42 g/mol
Exact Mass518.08
IUPAC Name1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCc1cccc(OC)c1.I
InChIInChI=1S/C19H26N4O3S.HI/c1-15-7-9-18(10-8-15)27(24,25)23-12-11-21-19(20-2)22-14-16-5-4-6-17(13-16)26-3;/h4-10,13,23H,11-12,14H2,1-3H3,(H2,20,21,22);1H
InChIKeyINKMUCKAQNCGBN-UHFFFAOYSA-N
XLogP2.27
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.42
LogP ≤ 52.27
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-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111829570
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111169478
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111249882
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111588418
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111854270
1-[2-(benzenesulfonyl)ethyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111249126
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828316
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine
CID 111249559
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
N-[2-[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111250057
1-[3-[ethyl(methylsulfonyl)amino]propyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111251160

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide (CID 111249416) is 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is C/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCc1cccc(OC)c1.I.
What is the InChIKey of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
The InChIKey is INKMUCKAQNCGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.HI/c1-15-7-9-18(10-8-15)27(24,25)23-12-11-21-19(20-2)22-14-16-5-4-6-17(13-16)26-3;/h4-10,13,23H,11-12,14H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide?
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111249416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).