2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

C19H19F3N4O3 — CID 111057794

IUPAC2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCOc1ccc2c(c1)CCC(=O)N2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)29-14-4-2-13(3-5-14)25-18(23)24-9-10-28-15-6-7-16-12(11-15)1-8-17(27)26-16/h2-7,11H,1,8-10H2,(H,26,27)(H3,23,24,25)
InChIKeyCJKOKYLPOKNQTG-UHFFFAOYSA-N
MW408.38 g/mol
LogP3.28
Rot. Bonds6

About 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine

2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111057794) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111057794
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC Name2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCOc1ccc2c(c1)CCC(=O)N2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)29-14-4-2-13(3-5-14)25-18(23)24-9-10-28-15-6-7-16-12(11-15)1-8-17(27)26-16/h2-7,11H,1,8-10H2,(H,26,27)(H3,23,24,25)
InChIKeyCJKOKYLPOKNQTG-UHFFFAOYSA-N
XLogP3.28
TPSA97.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-(3-phenoxyphenyl)guanidine
CID 111598720
2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-propan-2-ylguanidine
CID 111057784
2-butyl-1-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]guanidine;hydroiodide
CID 111057765
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
N-[4-(2-methoxyethoxy)phenyl]-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]acetamide
CID 55658148
2-[(6-oxopiperidin-2-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120606178
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067182
2-[2-(4-fluorophenyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111025535
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
2-(3-methylsulfonylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111067181
5-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]pentanehydrazide
CID 63576665
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111057794) is 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CCOc1ccc2c(c1)CCC(=O)N2)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is CJKOKYLPOKNQTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)29-14-4-2-13(3-5-14)25-18(23)24-9-10-28-15-6-7-16-12(11-15)1-8-17(27)26-16/h2-7,11H,1,8-10H2,(H,26,27)(H3,23,24,25).
What are the key properties of 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 408.38 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111057794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).