1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

C21H25F4N5O — CID 111889359

IUPAC1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H25F4N5O/c1-2-26-20(28-13-15-5-6-17(22)12-18(15)21(23,24)25)29-14-16-4-3-7-27-19(16)30-8-10-31-11-9-30/h3-7,12H,2,8-11,13-14H2,1H3,(H2,26,28,29)
InChIKeyGKMTUJFTXGAMOY-UHFFFAOYSA-N
MW439.46 g/mol
LogP3.33
Rot. Bonds6

About 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine

1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (PubChem CID 111889359) has the molecular formula C21H25F4N5O and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
PubChem CID111889359
Molecular FormulaC21H25F4N5O
Molecular Weight439.46 g/mol
Exact Mass439.20
IUPAC Name1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H25F4N5O/c1-2-26-20(28-13-15-5-6-17(22)12-18(15)21(23,24)25)29-14-16-4-3-7-27-19(16)30-8-10-31-11-9-30/h3-7,12H,2,8-11,13-14H2,1H3,(H2,26,28,29)
InChIKeyGKMTUJFTXGAMOY-UHFFFAOYSA-N
XLogP3.33
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.33
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-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889881
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111851311
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111878415
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111678391
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111889300
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111311321
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111844551
1-(2,2-diphenylethyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111357122
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889701

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine (CID 111889359) is 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is CCN/C(=N\Cc1cccnc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
The InChIKey is GKMTUJFTXGAMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O/c1-2-26-20(28-13-15-5-6-17(22)12-18(15)21(23,24)25)29-14-16-4-3-7-27-19(16)30-8-10-31-11-9-30/h3-7,12H,2,8-11,13-14H2,1H3,(H2,26,28,29).
What are the key properties of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine?
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine has a molecular weight of 439.46 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111889359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).