2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C21H21F3N4 — CID 111268199

IUPAC2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1cccc2cccnc12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4/c1-25-20(28-14-15-5-2-9-18(13-15)21(22,23)24)27-12-10-17-7-3-6-16-8-4-11-26-19(16)17/h2-9,11,13H,10,12,14H2,1H3,(H2,25,27,28)
InChIKeyYPFXIYFTAZLSDI-UHFFFAOYSA-N
MW386.42 g/mol
LogP4.16
Rot. Bonds5

About 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268199) has the molecular formula C21H21F3N4 and a molecular weight of 386.42 g/mol. Its IUPAC name is 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268199
Molecular FormulaC21H21F3N4
Molecular Weight386.42 g/mol
Exact Mass386.17
IUPAC Name2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCCc1cccc2cccnc12)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H21F3N4/c1-25-20(28-14-15-5-2-9-18(13-15)21(22,23)24)27-12-10-17-7-3-6-16-8-4-11-26-19(16)17/h2-9,11,13H,10,12,14H2,1H3,(H2,25,27,28)
InChIKeyYPFXIYFTAZLSDI-UHFFFAOYSA-N
XLogP4.16
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 54.16
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

2-methyl-1-(2-pyridin-2-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111194547
2-methyl-1-(2-phenylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111135015
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268488
1-amino-2-methyl-3-(2-quinolin-8-ylethyl)guanidine
CID 116510983
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111937918
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110996583
2-methyl-1-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111268416
2-methyl-1-(2-pyridin-2-ylethyl)-3-(2-quinolin-8-ylethyl)guanidine;hydroiodide
CID 111193893
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-(2,3,4-trimethoxyphenyl)ethyl]guanidine
CID 111267537
2-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]-3-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111774452
1-butyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111150639

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268199) is 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCCc1cccc2cccnc12)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is YPFXIYFTAZLSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4/c1-25-20(28-14-15-5-2-9-18(13-15)21(22,23)24)27-12-10-17-7-3-6-16-8-4-11-26-19(16)17/h2-9,11,13H,10,12,14H2,1H3,(H2,25,27,28).
What are the key properties of 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 386.42 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-quinolin-8-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).