1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide

C13H23IN4O3S — CID 111427144

IUPAC1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCc1cccc(S(=O)(=O)NCCOC)c1.I
InChIInChI=1S/C13H22N4O3S.HI/c1-14-13(15-2)16-10-11-5-4-6-12(9-11)21(18,19)17-7-8-20-3;/h4-6,9,17H,7-8,10H2,1-3H3,(H2,14,15,16);1H
InChIKeyJCLCPVJCMZVXDS-UHFFFAOYSA-N
MW442.32 g/mol
LogP0.52
Rot. Bonds7

About 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide

1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide (PubChem CID 111427144) has the molecular formula C13H23IN4O3S and a molecular weight of 442.32 g/mol. Its IUPAC name is 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
PubChem CID111427144
Molecular FormulaC13H23IN4O3S
Molecular Weight442.32 g/mol
Exact Mass442.05
IUPAC Name1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
SMILESC/N=C(\NC)NCc1cccc(S(=O)(=O)NCCOC)c1.I
InChIInChI=1S/C13H22N4O3S.HI/c1-14-13(15-2)16-10-11-5-4-6-12(9-11)21(18,19)17-7-8-20-3;/h4-6,9,17H,7-8,10H2,1-3H3,(H2,14,15,16);1H
InChIKeyJCLCPVJCMZVXDS-UHFFFAOYSA-N
XLogP0.52
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 50.52
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-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828316
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]-2-methylguanidine
CID 111829570
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831142
1-[2-(3-fluorophenyl)ethyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111831979
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine
CID 111832459
1-heptan-2-yl-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111828478
1-[[3-[(3-fluorophenyl)methylsulfamoyl]phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110942157
1-[3-(cyclopropylmethoxy)propyl]-3-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 111831892
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982680
1-(2-methoxyethyl)-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 110939967
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111827142
3-amino-N-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]propanamide
CID 119324497

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
The IUPAC name of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide (CID 111427144) is 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide.
What is the SMILES notation for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
The canonical SMILES for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide is C/N=C(\NC)NCc1cccc(S(=O)(=O)NCCOC)c1.I.
What is the InChIKey of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
The InChIKey is JCLCPVJCMZVXDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S.HI/c1-14-13(15-2)16-10-11-5-4-6-12(9-11)21(18,19)17-7-8-20-3;/h4-6,9,17H,7-8,10H2,1-3H3,(H2,14,15,16);1H.
What are the key properties of 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide?
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide has a molecular weight of 442.32 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111427144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).