1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

C19H35IN4O3S — CID 111988176

IUPAC1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C19H34N4O3S.HI/c1-7-23(8-2)27(24,25)14-13-21-18(20-6)22-15-16-11-9-10-12-17(16)26-19(3,4)5;/h9-12H,7-8,13-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyUYBMECPWDYIFNU-UHFFFAOYSA-N
MW526.49 g/mol
LogP2.82
Rot. Bonds9

About 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide

1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (PubChem CID 111988176) has the molecular formula C19H35IN4O3S and a molecular weight of 526.49 g/mol. Its IUPAC name is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
PubChem CID111988176
Molecular FormulaC19H35IN4O3S
Molecular Weight526.49 g/mol
Exact Mass526.15
IUPAC Name1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
SMILESCCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccccc1OC(C)(C)C.I
InChIInChI=1S/C19H34N4O3S.HI/c1-7-23(8-2)27(24,25)14-13-21-18(20-6)22-15-16-11-9-10-12-17(16)26-19(3,4)5;/h9-12H,7-8,13-15H2,1-6H3,(H2,20,21,22);1H
InChIKeyUYBMECPWDYIFNU-UHFFFAOYSA-N
XLogP2.82
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
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-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111998356
1-[2-(diethylsulfamoyl)ethyl]-3-[[2-(difluoromethoxy)phenyl]methyl]-2-methylguanidine
CID 111998357
1-[[2-(cyclopropylmethoxy)phenyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111983398
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111690240
1-(2-ethylsulfonylethyl)-2-methyl-3-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111848266
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215656
1-(2-ethylsulfonylethyl)-3-[(2-methoxyphenyl)methyl]-2-methylguanidine
CID 111215657
1-tert-butyl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine
CID 111493736
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111690885
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111499368
1-butan-2-yl-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide
CID 111492049
2-methyl-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-[[3-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111690261

Frequently Asked Questions

What is the IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide (CID 111988176) is 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is CCN(CC)S(=O)(=O)CCN/C(=N\C)NCc1ccccc1OC(C)(C)C.I.
What is the InChIKey of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
The InChIKey is UYBMECPWDYIFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N4O3S.HI/c1-7-23(8-2)27(24,25)14-13-21-18(20-6)22-15-16-11-9-10-12-17(16)26-19(3,4)5;/h9-12H,7-8,13-15H2,1-6H3,(H2,20,21,22);1H.
What are the key properties of 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide?
1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide has a molecular weight of 526.49 g/mol, XLogP of 2.82, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(diethylsulfamoyl)ethyl]-2-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111988176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).