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

C17H29N3O3S — CID 111966965

IUPAC1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C17H29N3O3S/c1-6-18-16(20-13-17(2,3)24(5,21)22)19-12-11-14-7-9-15(23-4)10-8-14/h7-10H,6,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyAGCYYJWVJKWRKG-UHFFFAOYSA-N
MW355.50 g/mol
LogP1.62
Rot. Bonds8

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

1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine (PubChem CID 111966965) has the molecular formula C17H29N3O3S and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
PubChem CID111966965
Molecular FormulaC17H29N3O3S
Molecular Weight355.50 g/mol
Exact Mass355.19
IUPAC Name1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccc(OC)cc1
InChIInChI=1S/C17H29N3O3S/c1-6-18-16(20-13-17(2,3)24(5,21)22)19-12-11-14-7-9-15(23-4)10-8-14/h7-10H,6,11-13H2,1-5H3,(H2,18,19,20)
InChIKeyAGCYYJWVJKWRKG-UHFFFAOYSA-N
XLogP1.62
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.50
LogP ≤ 51.62
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-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111635182
1-[2-(6-chloro-3-pyridinyl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 109390978
1-ethyl-2-(2-ethylsulfonylethyl)-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111169691
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine
CID 111967659
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-(2-phenoxyethyl)guanidine
CID 111966753
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111664383
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
methyl 3-[[ethylamino-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]propanoate;hydroiodide
CID 111169755
2-[[2-(dimethylsulfamoyl)phenyl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111169250
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967118

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine (CID 111966965) is 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine is CCN/C(=N\CC(C)(C)S(C)(=O)=O)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
The InChIKey is AGCYYJWVJKWRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3S/c1-6-18-16(20-13-17(2,3)24(5,21)22)19-12-11-14-7-9-15(23-4)10-8-14/h7-10H,6,11-13H2,1-5H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine?
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine has a molecular weight of 355.50 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-(2-methyl-2-methylsulfonylpropyl)guanidine is sourced from PubChem (CID 111966965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).