1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C20H28N4O3S — CID 111271625

IUPAC1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C20H28N4O3S/c1-21-20(24(3)14-17-9-11-19(27-4)12-10-17)23-13-16-5-7-18(8-6-16)15-28(25,26)22-2/h5-12,22H,13-15H2,1-4H3,(H,21,23)
InChIKeyKPYMDIXNPAICMT-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.95
Rot. Bonds8

About 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111271625) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111271625
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C20H28N4O3S/c1-21-20(24(3)14-17-9-11-19(27-4)12-10-17)23-13-16-5-7-18(8-6-16)15-28(25,26)22-2/h5-12,22H,13-15H2,1-4H3,(H,21,23)
InChIKeyKPYMDIXNPAICMT-UHFFFAOYSA-N
XLogP1.95
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.95
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

1,2-dimethyl-1-[(4-methylphenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111289095
1-[[4-(difluoromethoxy)phenyl]methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111287916
1-[(4-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111293629
1-[(3-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111305342
3-[(4-cyanophenyl)methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272436
1-[(2-chlorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111294507
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111272297
3-[[4-(cyclopropylsulfamoyl)phenyl]methyl]-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272770
N,N-diethyl-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111272796
2-(4-methoxyphenyl)-N-[[4-(methylsulfamoylmethyl)phenyl]methyl]acetamide
CID 17419617
N-benzyl-2-[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]acetamide
CID 111272293
N-(2-amino-2-oxoethyl)-4-[[[N-[(4-methoxyphenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide
CID 111272417

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111271625) is 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CS(=O)(=O)NC)cc1)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is KPYMDIXNPAICMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-21-20(24(3)14-17-9-11-19(27-4)12-10-17)23-13-16-5-7-18(8-6-16)15-28(25,26)22-2/h5-12,22H,13-15H2,1-4H3,(H,21,23).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 404.54 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111271625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).