1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C19H17F3N4O — CID 111599862

IUPAC1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1cccc2cccnc12
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)27-16-8-6-13(7-9-16)11-25-18(23)26-12-15-4-1-3-14-5-2-10-24-17(14)15/h1-10H,11-12H2,(H3,23,25,26)
InChIKeyVBOPUPGMHCUNDE-UHFFFAOYSA-N
MW374.37 g/mol
LogP3.74
Rot. Bonds5

About 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111599862) has the molecular formula C19H17F3N4O and a molecular weight of 374.37 g/mol. Its IUPAC name is 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111599862
Molecular FormulaC19H17F3N4O
Molecular Weight374.37 g/mol
Exact Mass374.14
IUPAC Name1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1cccc2cccnc12
InChIInChI=1S/C19H17F3N4O/c20-19(21,22)27-16-8-6-13(7-9-16)11-25-18(23)26-12-15-4-1-3-14-5-2-10-24-17(14)15/h1-10H,11-12H2,(H3,23,25,26)
InChIKeyVBOPUPGMHCUNDE-UHFFFAOYSA-N
XLogP3.74
TPSA72.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.37
LogP ≤ 53.74
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-[(4-methoxyphenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597480
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111184117
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111599690
1-[(5-phenyl-1,3-oxazol-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599149
1-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597988
1-(3-phenoxypropyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597912
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(quinolin-8-ylmethyl)guanidine
CID 111232803
1-[(4-phenyl-1,2,4-triazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599043
1-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599459
1-[(4-bromothiophen-2-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111599137
2-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598990
1-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111597968

Frequently Asked Questions

What is the IUPAC name of 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111599862) is 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)NCc1cccc2cccnc12.
What is the InChIKey of 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is VBOPUPGMHCUNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O/c20-19(21,22)27-16-8-6-13(7-9-16)11-25-18(23)26-12-15-4-1-3-14-5-2-10-24-17(14)15/h1-10H,11-12H2,(H3,23,25,26).
What are the key properties of 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 374.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(quinolin-8-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111599862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).