1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C18H32N4O2S — CID 111159888

IUPAC1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C18H32N4O2S/c1-6-7-12-22(5)18(19-4)20-13-16-10-8-9-11-17(16)14-25(23,24)21-15(2)3/h8-11,15,21H,6-7,12-14H2,1-5H3,(H,19,20)
InChIKeyGBKIUOKCVRDUIB-UHFFFAOYSA-N
MW368.55 g/mol
LogP2.32
Rot. Bonds9

About 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111159888) has the molecular formula C18H32N4O2S and a molecular weight of 368.55 g/mol. Its IUPAC name is 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111159888
Molecular FormulaC18H32N4O2S
Molecular Weight368.55 g/mol
Exact Mass368.22
IUPAC Name1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCCCN(C)/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C
InChIInChI=1S/C18H32N4O2S/c1-6-7-12-22(5)18(19-4)20-13-16-10-8-9-11-17(16)14-25(23,24)21-15(2)3/h8-11,15,21H,6-7,12-14H2,1-5H3,(H,19,20)
InChIKeyGBKIUOKCVRDUIB-UHFFFAOYSA-N
XLogP2.32
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.55
LogP ≤ 52.32
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-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-butyl-3-[[2-[(dimethylamino)methyl]phenyl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 111158064
2-methyl-1-octan-2-yl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111212500
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110934316
N'-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 110934317
3-benzyl-1-butyl-1,2-dimethylguanidine;hydroiodide
CID 111157994
2-methyl-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 31945509
1-butyl-3-[(2-ethoxyphenyl)methyl]-1,2-dimethylguanidine
CID 111158025
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-[(2-ethoxyphenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111881463
(2S)-2-amino-N-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]propanamide
CID 119307075
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111159888) is 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is CCCCN(C)/C(=N\C)NCc1ccccc1CS(=O)(=O)NC(C)C.
What is the InChIKey of 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is GBKIUOKCVRDUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O2S/c1-6-7-12-22(5)18(19-4)20-13-16-10-8-9-11-17(16)14-25(23,24)21-15(2)3/h8-11,15,21H,6-7,12-14H2,1-5H3,(H,19,20).
What are the key properties of 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 368.55 g/mol, XLogP of 2.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-1,2-dimethyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111159888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).