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

C22H26F4N4O — CID 111889881

IUPAC1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H26F4N4O/c1-2-27-21(28-14-16-7-8-18(23)13-19(16)22(24,25)26)29-15-17-5-3-4-6-20(17)30-9-11-31-12-10-30/h3-8,13H,2,9-12,14-15H2,1H3,(H2,27,28,29)
InChIKeyUSICNZWUGZXIPQ-UHFFFAOYSA-N
MW438.47 g/mol
LogP3.94
Rot. Bonds6

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

1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111889881) has the molecular formula C22H26F4N4O and a molecular weight of 438.47 g/mol. Its IUPAC name is 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111889881
Molecular FormulaC22H26F4N4O
Molecular Weight438.47 g/mol
Exact Mass438.20
IUPAC Name1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C22H26F4N4O/c1-2-27-21(28-14-16-7-8-18(23)13-19(16)22(24,25)26)29-15-17-5-3-4-6-20(17)30-9-11-31-12-10-30/h3-8,13H,2,9-12,14-15H2,1H3,(H2,27,28,29)
InChIKeyUSICNZWUGZXIPQ-UHFFFAOYSA-N
XLogP3.94
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-yl-3-pyridinyl)methyl]guanidine
CID 111889359
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889701
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111877253
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
2-benzyl-1-ethyl-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110954495
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472953
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111229441
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111216368
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615571
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111854020
1-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111151495

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine (CID 111889881) is 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is USICNZWUGZXIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F4N4O/c1-2-27-21(28-14-16-7-8-18(23)13-19(16)22(24,25)26)29-15-17-5-3-4-6-20(17)30-9-11-31-12-10-30/h3-8,13H,2,9-12,14-15H2,1H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine?
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 438.47 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111889881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).