1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine

C23H27F3N4O — CID 111420167

IUPAC1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C23H27F3N4O/c1-2-27-22(29-15-18-9-11-20(12-10-18)23(24,25)26)28-14-17-5-7-19(8-6-17)16-30-13-3-4-21(30)31/h5-12H,2-4,13-16H2,1H3,(H2,27,28,29)
InChIKeyMOPRZDISYFHTMG-UHFFFAOYSA-N
MW432.49 g/mol
LogP4.08
Rot. Bonds7

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

1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111420167) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111420167
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccc(CN2CCCC2=O)cc1
InChIInChI=1S/C23H27F3N4O/c1-2-27-22(29-15-18-9-11-20(12-10-18)23(24,25)26)28-14-17-5-7-19(8-6-17)16-30-13-3-4-21(30)31/h5-12H,2-4,13-16H2,1H3,(H2,27,28,29)
InChIKeyMOPRZDISYFHTMG-UHFFFAOYSA-N
XLogP4.08
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393616
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111635443
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111902562
1-ethyl-3-[(4-methylphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111244374
1-ethyl-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267072
1-ethyl-3-(3-methylbutan-2-yl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111000540
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111230908
1-ethyl-3-(3-methylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110977200
1-ethyl-3-(2-hydroxy-2-phenylpropyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109418435
1-ethyl-3-[(4-methoxyphenyl)methyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111181379
1-ethyl-3-(4-methylsulfanylbutyl)-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111627145
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3-ethyl-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111593467

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111420167) is 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccc(C(F)(F)F)cc1)NCc1ccc(CN2CCCC2=O)cc1.
What is the InChIKey of 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is MOPRZDISYFHTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O/c1-2-27-22(29-15-18-9-11-20(12-10-18)23(24,25)26)28-14-17-5-7-19(8-6-17)16-30-13-3-4-21(30)31/h5-12H,2-4,13-16H2,1H3,(H2,27,28,29).
What are the key properties of 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 432.49 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111420167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).