1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C20H19F3N4O2 — CID 111267509

IUPAC1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2/c1-24-19(26-12-13-5-4-6-14(11-13)20(21,22)23)25-9-10-27-17(28)15-7-2-3-8-16(15)18(27)29/h2-8,11H,9-10,12H2,1H3,(H2,24,25,26)
InChIKeyVPKONBKEXDRPDR-UHFFFAOYSA-N
MW404.39 g/mol
LogP2.67
Rot. Bonds5

About 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111267509) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111267509
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N4O2/c1-24-19(26-12-13-5-4-6-14(11-13)20(21,22)23)25-9-10-27-17(28)15-7-2-3-8-16(15)18(27)29/h2-8,11H,9-10,12H2,1H3,(H2,24,25,26)
InChIKeyVPKONBKEXDRPDR-UHFFFAOYSA-N
XLogP2.67
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 52.67
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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639
1-(2-tert-butylsulfonylethyl)-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111573701
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-[2-(3-fluorophenyl)-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 111624633
2-chloro-N-[2-[[N'-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]benzamide
CID 111268209
1-[3-(4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111783692
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268488
2-methyl-1-(4-methylsulfanylbutyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111627964
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111394561
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110996583

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111267509) is 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCCN1C(=O)c2ccccc2C1=O)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is VPKONBKEXDRPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-24-19(26-12-13-5-4-6-14(11-13)20(21,22)23)25-9-10-27-17(28)15-7-2-3-8-16(15)18(27)29/h2-8,11H,9-10,12H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 404.39 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111267509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).