1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine

C17H26F3N3OS — CID 111629438

IUPAC1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)NCCCCSC
InChIInChI=1S/C17H26F3N3OS/c1-4-21-16(22-9-5-6-10-25-3)23-12-13-7-8-14(24-2)11-15(13)17(18,19)20/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,21,22,23)
InChIKeyVWRSHPRSYYICKN-UHFFFAOYSA-N
MW377.48 g/mol
LogP3.91
Rot. Bonds9

About 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine

1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine (PubChem CID 111629438) has the molecular formula C17H26F3N3OS and a molecular weight of 377.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
PubChem CID111629438
Molecular FormulaC17H26F3N3OS
Molecular Weight377.48 g/mol
Exact Mass377.17
IUPAC Name1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine
SMILESCCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)NCCCCSC
InChIInChI=1S/C17H26F3N3OS/c1-4-21-16(22-9-5-6-10-25-3)23-12-13-7-8-14(24-2)11-15(13)17(18,19)20/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,21,22,23)
InChIKeyVWRSHPRSYYICKN-UHFFFAOYSA-N
XLogP3.91
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111629074
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111627497
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981830
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111627858
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(3-methoxypropyl)guanidine;hydroiodide
CID 110976752
1-ethyl-2-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(3-methylsulfonylpropyl)guanidine
CID 111694636
1-ethyl-3-(4-methylsulfanylbutyl)-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111626616
1-ethyl-2-[(2-fluorophenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626038
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953269
1-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111987476
2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-1-propylguanidine;hydroiodide
CID 111095787
1-ethyl-2-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111346117

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The IUPAC name of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine (CID 111629438) is 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The canonical SMILES for 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine is CCN/C(=N\Cc1ccc(OC)cc1C(F)(F)F)NCCCCSC.
What is the InChIKey of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
The InChIKey is VWRSHPRSYYICKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3OS/c1-4-21-16(22-9-5-6-10-25-3)23-12-13-7-8-14(24-2)11-15(13)17(18,19)20/h7-8,11H,4-6,9-10,12H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine?
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine has a molecular weight of 377.48 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-(4-methylsulfanylbutyl)guanidine is sourced from PubChem (CID 111629438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).