1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C22H32N4O3S — CID 111589095

IUPAC1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C22H32N4O3S/c1-5-24-22(25-12-11-18-10-9-17(2)21(14-18)29-4)26-15-19-7-6-8-20(13-19)16-30(27,28)23-3/h6-10,13-14,23H,5,11-12,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyDUWQZGQGBJYSTQ-UHFFFAOYSA-N
MW432.59 g/mol
LogP2.35
Rot. Bonds10

About 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111589095) has the molecular formula C22H32N4O3S and a molecular weight of 432.59 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111589095
Molecular FormulaC22H32N4O3S
Molecular Weight432.59 g/mol
Exact Mass432.22
IUPAC Name1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCc1ccc(C)c(OC)c1
InChIInChI=1S/C22H32N4O3S/c1-5-24-22(25-12-11-18-10-9-17(2)21(14-18)29-4)26-15-19-7-6-8-20(13-19)16-30(27,28)23-3/h6-10,13-14,23H,5,11-12,15-16H2,1-4H3,(H2,24,25,26)
InChIKeyDUWQZGQGBJYSTQ-UHFFFAOYSA-N
XLogP2.35
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 52.35
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-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111588520
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111588654
1-(3-ethoxypropyl)-3-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111222951
4-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111589740
2-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111588548
N-[3-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111588798
methyl 5-[[[ethylamino-[2-(3-methoxy-4-methylphenyl)ethylamino]methylidene]amino]methyl]-2-methoxybenzoate;hydroiodide
CID 111589385
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[(4-methoxy-3-methylphenyl)methyl]guanidine
CID 111213165
1-ethyl-3-(5-methylhexyl)-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111579903
1-ethyl-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111934516
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588989
2-[2-(benzylsulfamoyl)ethyl]-1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588749

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111589095) is 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1cccc(CS(=O)(=O)NC)c1)NCCc1ccc(C)c(OC)c1.
What is the InChIKey of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is DUWQZGQGBJYSTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O3S/c1-5-24-22(25-12-11-18-10-9-17(2)21(14-18)29-4)26-15-19-7-6-8-20(13-19)16-30(27,28)23-3/h6-10,13-14,23H,5,11-12,15-16H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 432.59 g/mol, XLogP of 2.35, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-methoxy-4-methylphenyl)ethyl]-2-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111589095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).