1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine

C20H35N3O2S — CID 109465078

IUPAC1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCCS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H35N3O2S/c1-8-16-9-11-17(12-10-16)20(5,6)15-23-18(21-7)22-13-14-26(24,25)19(2,3)4/h9-12H,8,13-15H2,1-7H3,(H2,21,22,23)
InChIKeyOEECCWPGHWRVCX-UHFFFAOYSA-N
MW381.59 g/mol
LogP2.90
Rot. Bonds7

About 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine

1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine (PubChem CID 109465078) has the molecular formula C20H35N3O2S and a molecular weight of 381.59 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
PubChem CID109465078
Molecular FormulaC20H35N3O2S
Molecular Weight381.59 g/mol
Exact Mass381.24
IUPAC Name1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
SMILESCCc1ccc(C(C)(C)CN/C(=N/C)NCCS(=O)(=O)C(C)(C)C)cc1
InChIInChI=1S/C20H35N3O2S/c1-8-16-9-11-17(12-10-16)20(5,6)15-23-18(21-7)22-13-14-26(24,25)19(2,3)4/h9-12H,8,13-15H2,1-7H3,(H2,21,22,23)
InChIKeyOEECCWPGHWRVCX-UHFFFAOYSA-N
XLogP2.90
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.59
LogP ≤ 52.90
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'}

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Related Compounds

1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 109464894
3-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide
CID 109465150
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 109464831
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109464953
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine
CID 109464984
1-[2-(4-ethylphenyl)-2-methylpropyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 109465046
N-[2-[[N-[2-(4-ethylphenyl)-2-methylpropyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109464724
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 109464980
1-(2-tert-butylsulfonylethyl)-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111573708
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 109465098
1-[3-(ethylsulfonylamino)propyl]-2-methyl-3-(2-methyl-2-phenylpropyl)guanidine
CID 111948049

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine (CID 109465078) is 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine is CCc1ccc(C(C)(C)CN/C(=N/C)NCCS(=O)(=O)C(C)(C)C)cc1.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
The InChIKey is OEECCWPGHWRVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2S/c1-8-16-9-11-17(12-10-16)20(5,6)15-23-18(21-7)22-13-14-26(24,25)19(2,3)4/h9-12H,8,13-15H2,1-7H3,(H2,21,22,23).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine?
1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine has a molecular weight of 381.59 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3-[2-(4-ethylphenyl)-2-methylpropyl]-2-methylguanidine is sourced from PubChem (CID 109465078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).