1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

C23H34IN3O3S — CID 109407620

IUPAC1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C23H33N3O3S.HI/c1-23(2,3)20-10-12-21(13-11-20)30(28,29)15-14-25-22(24-4)26-16-19(17-27)18-8-6-5-7-9-18;/h5-13,19,27H,14-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyOAKPEERJXUNXKX-UHFFFAOYSA-N
MW559.51 g/mol
LogP3.32
Rot. Bonds8

About 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide

1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (PubChem CID 109407620) has the molecular formula C23H34IN3O3S and a molecular weight of 559.51 g/mol. Its IUPAC name is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
PubChem CID109407620
Molecular FormulaC23H34IN3O3S
Molecular Weight559.51 g/mol
Exact Mass559.14
IUPAC Name1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1)NCC(CO)c1ccccc1.I
InChIInChI=1S/C23H33N3O3S.HI/c1-23(2,3)20-10-12-21(13-11-20)30(28,29)15-14-25-22(24-4)26-16-19(17-27)18-8-6-5-7-9-18;/h5-13,19,27H,14-17H2,1-4H3,(H2,24,25,26);1H
InChIKeyOAKPEERJXUNXKX-UHFFFAOYSA-N
XLogP3.32
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.51
LogP ≤ 53.32
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-ethylsulfonylethyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine
CID 109407705
1-[2-(benzenesulfonyl)ethyl]-3-[2-(diethylamino)-2-phenylethyl]-2-methylguanidine;hydroiodide
CID 111010990
N-[3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]propyl]benzamide;hydroiodide
CID 109409693
1-(3-fluoropropyl)-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109407562
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 109407642
1-[3-[di(propan-2-yl)amino]propyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109409597
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 109408162
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109409747
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109407564
1-[2-(benzenesulfonyl)ethyl]-2-methyl-3-(2-phenylsulfanylethyl)guanidine;hydroiodide
CID 111372494
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide
CID 109410532
3-[[N-(3-hydroxy-2-phenylpropyl)-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109408150

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide (CID 109407620) is 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)c1ccc(C(C)(C)C)cc1)NCC(CO)c1ccccc1.I.
What is the InChIKey of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
The InChIKey is OAKPEERJXUNXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3S.HI/c1-23(2,3)20-10-12-21(13-11-20)30(28,29)15-14-25-22(24-4)26-16-19(17-27)18-8-6-5-7-9-18;/h5-13,19,27H,14-17H2,1-4H3,(H2,24,25,26);1H.
What are the key properties of 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide?
1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide has a molecular weight of 559.51 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-tert-butylphenyl)sulfonylethyl]-3-(3-hydroxy-2-phenylpropyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109407620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).