2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

C20H28N4O5S — CID 111377475

IUPAC2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H28N4O5S/c1-21-20(23-12-14-6-8-16(9-7-14)30(25,26)22-2)24-13-15-10-17(27-3)19(29-5)18(11-15)28-4/h6-11,22H,12-13H2,1-5H3,(H2,21,23,24)
InChIKeyBTJMJLTVCUAAQP-UHFFFAOYSA-N
MW436.53 g/mol
LogP1.49
Rot. Bonds9

About 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine

2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (PubChem CID 111377475) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
PubChem CID111377475
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Name2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)NCc1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C20H28N4O5S/c1-21-20(23-12-14-6-8-16(9-7-14)30(25,26)22-2)24-13-15-10-17(27-3)19(29-5)18(11-15)28-4/h6-11,22H,12-13H2,1-5H3,(H2,21,23,24)
InChIKeyBTJMJLTVCUAAQP-UHFFFAOYSA-N
XLogP1.49
TPSA110.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111200950
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376716
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111243917
4-(methylsulfamoyl)-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 26445094
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377393
1-[(4-fluorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111231512
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine;hydroiodide
CID 111131411
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[[4-(methylsulfamoyl)phenyl]methyl]guanidine
CID 111605247

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine (CID 111377475) is 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is C/N=C(\NCc1ccc(S(=O)(=O)NC)cc1)NCc1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
The InChIKey is BTJMJLTVCUAAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-21-20(23-12-14-6-8-16(9-7-14)30(25,26)22-2)24-13-15-10-17(27-3)19(29-5)18(11-15)28-4/h6-11,22H,12-13H2,1-5H3,(H2,21,23,24).
What are the key properties of 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine?
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine has a molecular weight of 436.53 g/mol, XLogP of 1.49, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111377475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).