1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

C20H28N4O3S — CID 111169478

IUPAC1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCCc1ccc(OC)cc1
InChIInChI=1S/C20H28N4O3S/c1-16-4-10-19(11-5-16)28(25,26)24-15-14-23-20(21-2)22-13-12-17-6-8-18(27-3)9-7-17/h4-11,24H,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyWXVRQZAWKOIICR-UHFFFAOYSA-N
MW404.54 g/mol
LogP1.69
Rot. Bonds9

About 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine

1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (PubChem CID 111169478) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
PubChem CID111169478
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC Name1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCCc1ccc(OC)cc1
InChIInChI=1S/C20H28N4O3S/c1-16-4-10-19(11-5-16)28(25,26)24-15-14-23-20(21-2)22-13-12-17-6-8-18(27-3)9-7-17/h4-11,24H,12-15H2,1-3H3,(H2,21,22,23)
InChIKeyWXVRQZAWKOIICR-UHFFFAOYSA-N
XLogP1.69
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111588418
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111170022
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111182474
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111249416
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine
CID 111169818
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111169817
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-(2-phenoxyethyl)guanidine
CID 111004803
1-(2-ethoxyethyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111894742
2-methyl-1-[2-[(4-methylphenyl)sulfonylamino]ethyl]-3-prop-2-enylguanidine
CID 110980050
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-propylguanidine
CID 111170675
1-(2-ethylbutyl)-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111890689

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The IUPAC name of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine (CID 111169478) is 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The canonical SMILES for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is C/N=C(/NCCNS(=O)(=O)c1ccc(C)cc1)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
The InChIKey is WXVRQZAWKOIICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-16-4-10-19(11-5-16)28(25,26)24-15-14-23-20(21-2)22-13-12-17-6-8-18(27-3)9-7-17/h4-11,24H,12-15H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine?
1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine has a molecular weight of 404.54 g/mol, XLogP of 1.69, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)ethyl]-2-methyl-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine is sourced from PubChem (CID 111169478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).