2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

C18H25IN4O3S — CID 111005608

IUPAC2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C18H24N4O3S.HI/c1-20-18(22-13-14-25-16-5-3-2-4-6-16)21-12-11-15-7-9-17(10-8-15)26(19,23)24;/h2-10H,11-14H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyWXBVCRMWAWYBMG-UHFFFAOYSA-N
MW504.39 g/mol
LogP1.74
Rot. Bonds8

About 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide

2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111005608) has the molecular formula C18H25IN4O3S and a molecular weight of 504.39 g/mol. Its IUPAC name is 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111005608
Molecular FormulaC18H25IN4O3S
Molecular Weight504.39 g/mol
Exact Mass504.07
IUPAC Name2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
SMILESC/N=C(\NCCOc1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1.I
InChIInChI=1S/C18H24N4O3S.HI/c1-20-18(22-13-14-25-16-5-3-2-4-6-16)21-12-11-15-7-9-17(10-8-15)26(19,23)24;/h2-10H,11-14H2,1H3,(H2,19,23,24)(H2,20,21,22);1H
InChIKeyWXBVCRMWAWYBMG-UHFFFAOYSA-N
XLogP1.74
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 51.74
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-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111005609
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005600
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
2-methyl-1-(2-phenoxyethyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111005033
2-methyl-1-[2-(3-methylbutoxy)ethyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111970785
2-methyl-1-(1-phenylethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 110948985
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-(4-methylsulfonylphenoxy)ethyl]guanidine
CID 111835911
1-(2-ethyl-2-phenylbutyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111694425
2-methyl-1-nonyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111385944
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111868204
2-methyl-1-[2-(2-methylphenoxy)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111613160

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide (CID 111005608) is 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is C/N=C(\NCCOc1ccccc1)NCCc1ccc(S(N)(=O)=O)cc1.I.
What is the InChIKey of 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is WXBVCRMWAWYBMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3S.HI/c1-20-18(22-13-14-25-16-5-3-2-4-6-16)21-12-11-15-7-9-17(10-8-15)26(19,23)24;/h2-10H,11-14H2,1H3,(H2,19,23,24)(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide?
2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 504.39 g/mol, XLogP of 1.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-phenoxyethyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111005608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).