1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C19H26F3N5O — CID 111953235

IUPAC1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H26F3N5O/c1-5-23-18(25-11-16-13(2)26-27(4)14(16)3)24-10-15-8-6-7-9-17(15)28-12-19(20,21)22/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25)
InChIKeyVABKZGFOEXHUQW-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.23
Rot. Bonds7

About 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111953235) has the molecular formula C19H26F3N5O and a molecular weight of 397.45 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111953235
Molecular FormulaC19H26F3N5O
Molecular Weight397.45 g/mol
Exact Mass397.21
IUPAC Name1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCc1c(C)nn(C)c1C
InChIInChI=1S/C19H26F3N5O/c1-5-23-18(25-11-16-13(2)26-27(4)14(16)3)24-10-15-8-6-7-9-17(15)28-12-19(20,21)22/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25)
InChIKeyVABKZGFOEXHUQW-UHFFFAOYSA-N
XLogP3.23
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.23
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-[[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952796
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952977
1-ethyl-2-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952976
2-[(2,3-dimethoxyphenyl)methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951068
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952448
1-ethyl-2-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953269
1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847833
1-ethyl-2-[[2-(phenylmethoxymethyl)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952500
1-ethyl-3-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847832
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111953235) is 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCc1c(C)nn(C)c1C.
What is the InChIKey of 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is VABKZGFOEXHUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N5O/c1-5-23-18(25-11-16-13(2)26-27(4)14(16)3)24-10-15-8-6-7-9-17(15)28-12-19(20,21)22/h6-9H,5,10-12H2,1-4H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 397.45 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111953235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).