2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C19H23F3N4O — CID 111268429

IUPAC2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)C)nc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4O/c1-13(2)27-17-8-7-15(11-24-17)12-26-18(23-3)25-10-14-5-4-6-16(9-14)19(20,21)22/h4-9,11,13H,10,12H2,1-3H3,(H2,23,25,26)
InChIKeyXAZRGSBPCXCJIC-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.75
Rot. Bonds6

About 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine

2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 111268429) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID111268429
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESC/N=C(\NCc1ccc(OC(C)C)nc1)NCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H23F3N4O/c1-13(2)27-17-8-7-15(11-24-17)12-26-18(23-3)25-10-14-5-4-6-16(9-14)19(20,21)22/h4-9,11,13H,10,12H2,1-3H3,(H2,23,25,26)
InChIKeyXAZRGSBPCXCJIC-UHFFFAOYSA-N
XLogP3.75
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.75
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

2-methyl-1-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268061
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111233350
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111202880
1-[[6-(diethylamino)-3-pyridinyl]methyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267529
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111202879
1-benzyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 110953874
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111131445
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111250865
1-[2-(diethylamino)propyl]-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111268397
2-methyl-1-(2-methylsulfanylethyl)-3-[(6-propan-2-yloxy-3-pyridinyl)methyl]guanidine
CID 111343707
1-ethyl-2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111267584
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111260114

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 111268429) is 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is C/N=C(\NCc1ccc(OC(C)C)nc1)NCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is XAZRGSBPCXCJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-13(2)27-17-8-7-15(11-24-17)12-26-18(23-3)25-10-14-5-4-6-16(9-14)19(20,21)22/h4-9,11,13H,10,12H2,1-3H3,(H2,23,25,26).
What are the key properties of 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 380.41 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(6-propan-2-yloxy-3-pyridinyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111268429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).