1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

C18H30N4O3S — CID 110965313

IUPAC1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC(C)(C)C
InChIInChI=1S/C18H30N4O3S/c1-18(2,3)22-17(19-4)20-12-14-7-9-16(10-8-14)26(23,24)21-13-15-6-5-11-25-15/h7-10,15,21H,5-6,11-13H2,1-4H3,(H2,19,20,22)
InChIKeyRXTGFMXUVIVYMW-UHFFFAOYSA-N
MW382.53 g/mol
LogP1.61
Rot. Bonds6

About 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 110965313) has the molecular formula C18H30N4O3S and a molecular weight of 382.53 g/mol. Its IUPAC name is 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID110965313
Molecular FormulaC18H30N4O3S
Molecular Weight382.53 g/mol
Exact Mass382.20
IUPAC Name1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC(C)(C)C
InChIInChI=1S/C18H30N4O3S/c1-18(2,3)22-17(19-4)20-12-14-7-9-16(10-8-14)26(23,24)21-13-15-6-5-11-25-15/h7-10,15,21H,5-6,11-13H2,1-4H3,(H2,19,20,22)
InChIKeyRXTGFMXUVIVYMW-UHFFFAOYSA-N
XLogP1.61
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 51.61
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'}

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Related Compounds

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111605330
1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111946731
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111846542
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111265531
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111261527
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 109428389
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111137597
1-(3-ethoxypropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111223182
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111137596

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (CID 110965313) is 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)NC(C)(C)C.
What is the InChIKey of 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is RXTGFMXUVIVYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O3S/c1-18(2,3)22-17(19-4)20-12-14-7-9-16(10-8-14)26(23,24)21-13-15-6-5-11-25-15/h7-10,15,21H,5-6,11-13H2,1-4H3,(H2,19,20,22).
What are the key properties of 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 382.53 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 110965313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).