1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C19H33IN4O2S — CID 119116068

IUPAC1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NC(C)(C)C.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-20-18(22-19(2,3)4)21-15-16-11-7-8-12-17(16)26(24,25)23-13-9-6-10-14-23;/h7-8,11-12H,5-6,9-10,13-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyXGLQCYRCHMDZNP-UHFFFAOYSA-N
MW508.47 g/mol
LogP3.33
Rot. Bonds5

About 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 119116068) has the molecular formula C19H33IN4O2S and a molecular weight of 508.47 g/mol. Its IUPAC name is 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID119116068
Molecular FormulaC19H33IN4O2S
Molecular Weight508.47 g/mol
Exact Mass508.14
IUPAC Name1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NC(C)(C)C.I
InChIInChI=1S/C19H32N4O2S.HI/c1-5-20-18(22-19(2,3)4)21-15-16-11-7-8-12-17(16)26(24,25)23-13-9-6-10-14-23;/h7-8,11-12H,5-6,9-10,13-15H2,1-4H3,(H2,20,21,22);1H
InChIKeyXGLQCYRCHMDZNP-UHFFFAOYSA-N
XLogP3.33
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.47
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111124768
1-ethyl-3-(furan-2-ylmethyl)-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110937364
1-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807
1-tert-butyl-3-ethyl-2-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110964500
1-ethyl-3-(3-methoxypropyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111790426
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-ethyl-3-propylguanidine;hydroiodide
CID 111225774
N-tert-butyl-2-[[N-ethyl-N'-[[2-(piperidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111384871
1-tert-butyl-3-ethyl-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine
CID 110966606
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 110987933
N-tert-butyl-2-[[N'-[[2-(tert-butylsulfamoyl)phenyl]methyl]-N-ethylcarbamimidoyl]amino]acetamide
CID 111383381
2-[[2-(tert-butylsulfamoyl)phenyl]methyl]-1-(cyclopropylmethyl)-3-ethylguanidine;hydroiodide
CID 111869459
1-[2-(nitrosomethyl)phenyl]sulfonylpyrrolidine
CID 123690881

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 119116068) is 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XGLQCYRCHMDZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2S.HI/c1-5-20-18(22-19(2,3)4)21-15-16-11-7-8-12-17(16)26(24,25)23-13-9-6-10-14-23;/h7-8,11-12H,5-6,9-10,13-15H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 508.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 119116068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).