3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

C20H28F3N5O2 — CID 111273007

IUPAC3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C20H28F3N5O2/c1-5-24-18(28(3)14-15-6-8-16(30-4)9-7-15)26-11-10-19(29,20(21,22)23)17-25-12-13-27(17)2/h6-9,12-13,29H,5,10-11,14H2,1-4H3,(H,24,26)
InChIKeyCJQQZLPJZHXCQX-UHFFFAOYSA-N
MW427.47 g/mol
LogP2.67
Rot. Bonds8

About 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine

3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111273007) has the molecular formula C20H28F3N5O2 and a molecular weight of 427.47 g/mol. Its IUPAC name is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111273007
Molecular FormulaC20H28F3N5O2
Molecular Weight427.47 g/mol
Exact Mass427.22
IUPAC Name3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
SMILESCCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1ccc(OC)cc1
InChIInChI=1S/C20H28F3N5O2/c1-5-24-18(28(3)14-15-6-8-16(30-4)9-7-15)26-11-10-19(29,20(21,22)23)17-25-12-13-27(17)2/h6-9,12-13,29H,5,10-11,14H2,1-4H3,(H,24,26)
InChIKeyCJQQZLPJZHXCQX-UHFFFAOYSA-N
XLogP2.67
TPSA74.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.47
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-benzyl-3-ethyl-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110952015
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111286495
3-ethyl-1-methyl-1-[(2-methylphenyl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111287646
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 109424751
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111182494
1-[2-(4-methoxyphenyl)ethyl]-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 110927089
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-(3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111272788
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-propylguanidine;hydroiodide
CID 111272526
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 111272148
2-butyl-3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111271274
1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111135029
1-ethyl-3-(3-methylbutan-2-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111002955

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111273007) is 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.
What is the SMILES notation for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is CCN/C(=N\CCC(O)(c1nccn1C)C(F)(F)F)N(C)Cc1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is CJQQZLPJZHXCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5O2/c1-5-24-18(28(3)14-15-6-8-16(30-4)9-7-15)26-11-10-19(29,20(21,22)23)17-25-12-13-27(17)2/h6-9,12-13,29H,5,10-11,14H2,1-4H3,(H,24,26).
What are the key properties of 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 427.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111273007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).