1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine

C20H28N4O3S — CID 111250133

IUPAC1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H28N4O3S/c1-5-21-20(23-15-17-7-6-8-18(13-17)27-4)22-14-16-9-11-19(12-10-16)28(25,26)24(2)3/h6-13H,5,14-15H2,1-4H3,(H2,21,22,23)
InChIKeyOWOIBOLLGXITEZ-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.20
Rot. Bonds8

About 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine

1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (PubChem CID 111250133) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
PubChem CID111250133
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(S(=O)(=O)N(C)C)cc1
InChIInChI=1S/C20H28N4O3S/c1-5-21-20(23-15-17-7-6-8-18(13-17)27-4)22-14-16-9-11-19(12-10-16)28(25,26)24(2)3/h6-13H,5,14-15H2,1-4H3,(H2,21,22,23)
InChIKeyOWOIBOLLGXITEZ-UHFFFAOYSA-N
XLogP2.20
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 ≤ 52.20
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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-methylphenyl)methyl]guanidine
CID 111243495
1-ethyl-2,3-bis[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249108
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111250397
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[(3-methoxyphenyl)methyl]guanidine
CID 111250251
1-[(4-cyanophenyl)methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111249402
2-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-ethyl-3-[(3-methoxyphenyl)methyl]guanidine
CID 111249359
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[(2-methoxyphenyl)methyl]guanidine
CID 111216587
1-ethyl-3-(2-ethylsulfonylethyl)-2-[(3-methoxyphenyl)methyl]guanidine
CID 111250781
2-[(3-ethoxyphenyl)methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183317
1-ethyl-3-[(3-methoxy-4-methylphenyl)methyl]-2-[(3-methoxyphenyl)methyl]guanidine
CID 111249385
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[(3-nitrophenyl)methyl]guanidine
CID 111184030
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111183669

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The IUPAC name of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine (CID 111250133) is 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The canonical SMILES for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is CCN/C(=N\Cc1cccc(OC)c1)NCc1ccc(S(=O)(=O)N(C)C)cc1.
What is the InChIKey of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
The InChIKey is OWOIBOLLGXITEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-5-21-20(23-15-17-7-6-8-18(13-17)27-4)22-14-16-9-11-19(12-10-16)28(25,26)24(2)3/h6-13H,5,14-15H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine?
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine has a molecular weight of 404.54 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-ethyl-2-[(3-methoxyphenyl)methyl]guanidine is sourced from PubChem (CID 111250133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).