1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

C21H31IN4O3S — CID 111686199

IUPAC1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C21H30N4O3S.HI/c1-17-9-7-8-12-20(17)28-18(2)15-24-21(22-3)23-13-14-29(26,27)25-16-19-10-5-4-6-11-19;/h4-12,18,25H,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUGZGCVOSAMOHKI-UHFFFAOYSA-N
MW546.48 g/mol
LogP2.66
Rot. Bonds10

About 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide

1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (PubChem CID 111686199) has the molecular formula C21H31IN4O3S and a molecular weight of 546.48 g/mol. Its IUPAC name is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
PubChem CID111686199
Molecular FormulaC21H31IN4O3S
Molecular Weight546.48 g/mol
Exact Mass546.12
IUPAC Name1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(C)Oc1ccccc1C.I
InChIInChI=1S/C21H30N4O3S.HI/c1-17-9-7-8-12-20(17)28-18(2)15-24-21(22-3)23-13-14-29(26,27)25-16-19-10-5-4-6-11-19;/h4-12,18,25H,13-16H2,1-3H3,(H2,22,23,24);1H
InChIKeyUGZGCVOSAMOHKI-UHFFFAOYSA-N
XLogP2.66
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111686401
2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]-N-(2-phenylethyl)acetamide;hydroiodide
CID 111686397
1-(2-methoxyethyl)-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide
CID 111491769
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-butyl-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine
CID 111502965
1-[2-(benzylsulfamoyl)ethyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111182165
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(5-methylhexyl)guanidine
CID 111579771
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111005294
1-[2-(benzylsulfamoyl)ethyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine
CID 111635236
tert-butyl N-[2-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111687133
propan-2-yl 3-[[N'-methyl-N-[2-(2-methylphenoxy)propyl]carbamimidoyl]amino]propanoate;hydroiodide
CID 111686371
2-methyl-1-[2-(2-methylphenoxy)propyl]-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111686257

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide (CID 111686199) is 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)NCc1ccccc1)NCC(C)Oc1ccccc1C.I.
What is the InChIKey of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
The InChIKey is UGZGCVOSAMOHKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S.HI/c1-17-9-7-8-12-20(17)28-18(2)15-24-21(22-3)23-13-14-29(26,27)25-16-19-10-5-4-6-11-19;/h4-12,18,25H,13-16H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide?
1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide has a molecular weight of 546.48 g/mol, XLogP of 2.66, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-[2-(2-methylphenoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111686199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).