1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine

C17H29N3O2S — CID 111627218

IUPAC1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCCSC)NCCOc1ccc(OC)cc1
InChIInChI=1S/C17H29N3O2S/c1-4-18-17(19-11-5-6-14-23-3)20-12-13-22-16-9-7-15(21-2)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyGZAZEITWBCKARF-UHFFFAOYSA-N
MW339.50 g/mol
LogP2.77
Rot. Bonds11

About 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine

1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine (PubChem CID 111627218) has the molecular formula C17H29N3O2S and a molecular weight of 339.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
PubChem CID111627218
Molecular FormulaC17H29N3O2S
Molecular Weight339.50 g/mol
Exact Mass339.20
IUPAC Name1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\CCCCSC)NCCOc1ccc(OC)cc1
InChIInChI=1S/C17H29N3O2S/c1-4-18-17(19-11-5-6-14-23-3)20-12-13-22-16-9-7-15(21-2)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20)
InChIKeyGZAZEITWBCKARF-UHFFFAOYSA-N
XLogP2.77
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
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-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111345974
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(2-methyl-2-methylsulfanylpropyl)guanidine;hydroiodide
CID 111610163
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(3-morpholin-4-ylpropyl)guanidine
CID 110972329
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-(4-methoxyphenoxy)ethyl]guanidine
CID 111399243
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3-methoxypropyl)guanidine
CID 110974665
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methylphenoxy)propyl]guanidine
CID 110940236
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651561
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626414
1-ethyl-2-(4-methylsulfanylbutyl)-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111627099
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenoxy)ethyl]guanidine;hydroiodide
CID 111606212
1-ethyl-2-[5-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]pentyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626413

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine (CID 111627218) is 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\CCCCSC)NCCOc1ccc(OC)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine?
The InChIKey is GZAZEITWBCKARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O2S/c1-4-18-17(19-11-5-6-14-23-3)20-12-13-22-16-9-7-15(21-2)8-10-16/h7-10H,4-6,11-14H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine?
1-ethyl-3-[2-(4-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine has a molecular weight of 339.50 g/mol, XLogP of 2.77, 11 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-methoxyphenoxy)ethyl]-2-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111627218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).