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

C19H25F4N5O — CID 111286495

IUPAC3-ethyl-1-[(3-fluorophenyl)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)Cc1cccc(F)c1
InChIInChI=1S/C19H25F4N5O/c1-4-24-17(28(3)13-14-6-5-7-15(20)12-14)26-9-8-18(29,19(21,22)23)16-25-10-11-27(16)2/h5-7,10-12,29H,4,8-9,13H2,1-3H3,(H,24,26)
InChIKeyHLMNAGCIYGMITF-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.80
Rot. Bonds7

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

3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (PubChem CID 111286495) has the molecular formula C19H25F4N5O and a molecular weight of 415.44 g/mol. Its IUPAC name is 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine.

Molecular Properties

Compound Name3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
PubChem CID111286495
Molecular FormulaC19H25F4N5O
Molecular Weight415.44 g/mol
Exact Mass415.20
IUPAC Name3-ethyl-1-[(3-fluorophenyl)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)Cc1cccc(F)c1
InChIInChI=1S/C19H25F4N5O/c1-4-24-17(28(3)13-14-6-5-7-15(20)12-14)26-9-8-18(29,19(21,22)23)16-25-10-11-27(16)2/h5-7,10-12,29H,4,8-9,13H2,1-3H3,(H,24,26)
InChIKeyHLMNAGCIYGMITF-UHFFFAOYSA-N
XLogP2.80
TPSA65.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.80
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-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-[(4-methoxyphenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111273007
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
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111286486
1-ethyl-3-(2-phenylethyl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111135029
2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285825
2-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285481
3-ethyl-2-(2-ethylsulfonylethyl)-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285941
1,1-dimethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 119118319
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111286184
1-[2-(4-chlorophenyl)ethyl]-3-ethyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine;hydroiodide
CID 111197439

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The IUPAC name of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine (CID 111286495) is 3-ethyl-1-[(3-fluorophenyl)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-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The canonical SMILES for 3-ethyl-1-[(3-fluorophenyl)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)Cc1cccc(F)c1.
What is the InChIKey of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
The InChIKey is HLMNAGCIYGMITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F4N5O/c1-4-24-17(28(3)13-14-6-5-7-15(20)12-14)26-9-8-18(29,19(21,22)23)16-25-10-11-27(16)2/h5-7,10-12,29H,4,8-9,13H2,1-3H3,(H,24,26).
What are the key properties of 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine?
3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine has a molecular weight of 415.44 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[(3-fluorophenyl)methyl]-1-methyl-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine is sourced from PubChem (CID 111286495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).