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

C22H24F3N5 — CID 111421079

IUPAC2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1cccc(Cn2ccnc2C)c1
InChIInChI=1S/C22H24F3N5/c1-16-27-10-11-30(16)15-19-5-3-4-18(12-19)14-29-21(26-2)28-13-17-6-8-20(9-7-17)22(23,24)25/h3-12H,13-15H2,1-2H3,(H2,26,28,29)
InChIKeyBUMOHNOBFVHQNS-UHFFFAOYSA-N
MW415.46 g/mol
LogP4.12
Rot. Bonds6

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

2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111421079) has the molecular formula C22H24F3N5 and a molecular weight of 415.46 g/mol. Its IUPAC name is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111421079
Molecular FormulaC22H24F3N5
Molecular Weight415.46 g/mol
Exact Mass415.20
IUPAC Name2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1cccc(Cn2ccnc2C)c1
InChIInChI=1S/C22H24F3N5/c1-16-27-10-11-30(16)15-19-5-3-4-18(12-19)14-29-21(26-2)28-13-17-6-8-20(9-7-17)22(23,24)25/h3-12H,13-15H2,1-2H3,(H2,26,28,29)
InChIKeyBUMOHNOBFVHQNS-UHFFFAOYSA-N
XLogP4.12
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.46
LogP ≤ 54.12
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-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111889987
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111200301
N-[2-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 86891478
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111955654
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111594515
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111358603
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319966
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004748
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(3-phenoxypropyl)guanidine
CID 111418635
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111913952
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416950
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276402

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine (CID 111421079) is 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1cccc(Cn2ccnc2C)c1.
What is the InChIKey of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is BUMOHNOBFVHQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5/c1-16-27-10-11-30(16)15-19-5-3-4-18(12-19)14-29-21(26-2)28-13-17-6-8-20(9-7-17)22(23,24)25/h3-12H,13-15H2,1-2H3,(H2,26,28,29).
What are the key properties of 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 415.46 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111421079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).