1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

C23H32N4O3S — CID 111287005

IUPAC1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)N(C)Cc1ccccc1C
InChIInChI=1S/C23H32N4O3S/c1-18-7-4-5-8-20(18)17-27(3)23(24-2)25-15-19-10-12-22(13-11-19)31(28,29)26-16-21-9-6-14-30-21/h4-5,7-8,10-13,21,26H,6,9,14-17H2,1-3H3,(H,24,25)
InChIKeyQASZZMUFUVUBFP-UHFFFAOYSA-N
MW444.60 g/mol
LogP2.66
Rot. Bonds8

About 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine

1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (PubChem CID 111287005) has the molecular formula C23H32N4O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
PubChem CID111287005
Molecular FormulaC23H32N4O3S
Molecular Weight444.60 g/mol
Exact Mass444.22
IUPAC Name1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)N(C)Cc1ccccc1C
InChIInChI=1S/C23H32N4O3S/c1-18-7-4-5-8-20(18)17-27(3)23(24-2)25-15-19-10-12-22(13-11-19)31(28,29)26-16-21-9-6-14-30-21/h4-5,7-8,10-13,21,26H,6,9,14-17H2,1-3H3,(H,24,25)
InChIKeyQASZZMUFUVUBFP-UHFFFAOYSA-N
XLogP2.66
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 52.66
H-Bond Donors ≤ 52
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

3-[[[N,N'-dimethyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]-N-(oxolan-2-ylmethyl)benzamide
CID 111287173
1-[(2-fluorophenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111265531
2-methyl-1-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 110917508
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
1-(3-cyclopentylpropyl)-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 111946731
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111898278
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111846542
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111294649
2-methyl-1-(2-methylcyclopropyl)-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111962082
3-[2-(benzenesulfonamido)ethyl]-1,2-dimethyl-1-[(2-methylphenyl)methyl]guanidine
CID 111287441
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 109428389
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111286700

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The IUPAC name of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine (CID 111287005) is 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The canonical SMILES for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)NCC2CCCO2)cc1)N(C)Cc1ccccc1C.
What is the InChIKey of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
The InChIKey is QASZZMUFUVUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3S/c1-18-7-4-5-8-20(18)17-27(3)23(24-2)25-15-19-10-12-22(13-11-19)31(28,29)26-16-21-9-6-14-30-21/h4-5,7-8,10-13,21,26H,6,9,14-17H2,1-3H3,(H,24,25).
What are the key properties of 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine?
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine has a molecular weight of 444.60 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111287005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).