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

C21H24F4N4O — CID 111889701

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H24F4N4O/c1-26-20(27-13-15-6-7-17(22)12-18(15)21(23,24)25)28-14-16-4-2-3-5-19(16)29-8-10-30-11-9-29/h2-7,12H,8-11,13-14H2,1H3,(H2,26,27,28)
InChIKeyVAUODTXHHHFOQT-UHFFFAOYSA-N
MW424.44 g/mol
LogP3.55
Rot. Bonds5

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

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine (PubChem CID 111889701) has the molecular formula C21H24F4N4O and a molecular weight of 424.44 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
PubChem CID111889701
Molecular FormulaC21H24F4N4O
Molecular Weight424.44 g/mol
Exact Mass424.19
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C21H24F4N4O/c1-26-20(27-13-15-6-7-17(22)12-18(15)21(23,24)25)28-14-16-4-2-3-5-19(16)29-8-10-30-11-9-29/h2-7,12H,8-11,13-14H2,1H3,(H2,26,27,28)
InChIKeyVAUODTXHHHFOQT-UHFFFAOYSA-N
XLogP3.55
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.44
LogP ≤ 53.55
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-ylphenyl)methyl]guanidine
CID 111889881
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111266589
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111395901
1-[(2-methoxyphenyl)methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111217759
1-[2-(4-fluorophenoxy)propyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111678690
2-methyl-1-(2-methylpropyl)-3-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111180323
1-[[2-(difluoromethoxy)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111865543
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111973473
2-methyl-1-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135770
2-methyl-1-[(2-morpholin-4-ylphenyl)methyl]-3-prop-2-enylguanidine;hydroiodide
CID 110981042
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111948098
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111889359

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine (CID 111889701) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine is C/N=C(\NCc1ccccc1N1CCOCC1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
The InChIKey is VAUODTXHHHFOQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N4O/c1-26-20(27-13-15-6-7-17(22)12-18(15)21(23,24)25)28-14-16-4-2-3-5-19(16)29-8-10-30-11-9-29/h2-7,12H,8-11,13-14H2,1H3,(H2,26,27,28).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine has a molecular weight of 424.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2-morpholin-4-ylphenyl)methyl]guanidine is sourced from PubChem (CID 111889701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).