1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide

C21H37IN4O3S — CID 109390689

IUPAC1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N\C)NCc2ccccc2S(=O)(=O)N(C)C)C1(CC)CC.I
InChIInChI=1S/C21H36N4O3S.HI/c1-7-21(8-2)18(14-19(21)28-9-3)24-20(22-4)23-15-16-12-10-11-13-17(16)29(26,27)25(5)6;/h10-13,18-19H,7-9,14-15H2,1-6H3,(H2,22,23,24);1H
InChIKeyPIDZTBPUJIAONM-UHFFFAOYSA-N
MW552.52 g/mol
LogP3.20
Rot. Bonds9

About 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide

1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide (PubChem CID 109390689) has the molecular formula C21H37IN4O3S and a molecular weight of 552.52 g/mol. Its IUPAC name is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
PubChem CID109390689
Molecular FormulaC21H37IN4O3S
Molecular Weight552.52 g/mol
Exact Mass552.16
IUPAC Name1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
SMILESCCOC1CC(N/C(=N\C)NCc2ccccc2S(=O)(=O)N(C)C)C1(CC)CC.I
InChIInChI=1S/C21H36N4O3S.HI/c1-7-21(8-2)18(14-19(21)28-9-3)24-20(22-4)23-15-16-12-10-11-13-17(16)29(26,27)25(5)6;/h10-13,18-19H,7-9,14-15H2,1-6H3,(H2,22,23,24);1H
InChIKeyPIDZTBPUJIAONM-UHFFFAOYSA-N
XLogP3.20
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.52
LogP ≤ 53.20
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-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 110914553
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111215724
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109390705
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(3-methyl-2-pyridinyl)methyl]guanidine;hydroiodide
CID 109390749
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109390783
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109390703
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(2-ethylbutyl)-2-methylguanidine
CID 111891219
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390784
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-methylguanidine;hydroiodide
CID 109390295
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109390290

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide (CID 109390689) is 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide is CCOC1CC(N/C(=N\C)NCc2ccccc2S(=O)(=O)N(C)C)C1(CC)CC.I.
What is the InChIKey of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
The InChIKey is PIDZTBPUJIAONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3S.HI/c1-7-21(8-2)18(14-19(21)28-9-3)24-20(22-4)23-15-16-12-10-11-13-17(16)29(26,27)25(5)6;/h10-13,18-19H,7-9,14-15H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide?
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide has a molecular weight of 552.52 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(dimethylsulfamoyl)phenyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109390689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).