methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate

C17H18F3N3O2 — CID 143146723

IUPACmethyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILESCO/C(=N\C(C)=C\CN)c1ccc(OC)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C17H18F3N3O2/c1-10(8-9-21)22-16(25-3)12-4-6-13(24-2)15-11(12)5-7-14(23-15)17(18,19)20/h4-8H,9,21H2,1-3H3/b10-8+,22-16-
InChIKeyZLDPZCHIHWLEOL-JLFWXKHTSA-N
MW353.34 g/mol
LogP3.52
Rot. Bonds4

About methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate

methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate (PubChem CID 143146723) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate.

Molecular Properties

Compound Namemethyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
PubChem CID143146723
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Namemethyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
SMILESCO/C(=N\C(C)=C\CN)c1ccc(OC)c2nc(C(F)(F)F)ccc12
InChIInChI=1S/C17H18F3N3O2/c1-10(8-9-21)22-16(25-3)12-4-6-13(24-2)15-11(12)5-7-14(23-15)17(18,19)20/h4-8H,9,21H2,1-3H3/b10-8+,22-16-
InChIKeyZLDPZCHIHWLEOL-JLFWXKHTSA-N
XLogP3.52
TPSA69.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[(E)-4-amino-1-[[2-(dipropylamino)-3-pyridinyl]methylamino]-1-oxobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 143146591
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]propan-1-one
CID 59336016
1-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-2-methylpropan-1-one
CID 70886528
5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627564
ethane;5-ethyl-8-methoxy-2-(trifluoromethyl)quinoline
CID 143627563
2-[[8-methoxy-2-(trifluoromethyl)quinoline-5-carbothioyl]amino]acetic acid
CID 143627567
3-aminoprop-1-en-2-yl N-[2-(1-benzofuran-2-ylmethylamino)-2-oxoethyl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate
CID 70330034
N-(1-hydroxy-3-methyl-2-pyridinylidene)-8-methoxy-2-(trifluoromethyl)quinoline-5-carboxamide
CID 54564615
8-methoxy-N-(3-methyl-4-pyridinyl)-2-(trifluoromethyl)quinoline-5-carboxamide
CID 90858088
5-(aminomethyl)-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
CID 143146663
[4-ethenyl-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazol-5-yl]methanamine
CID 70328908
5-[(1S)-1-aminoprop-2-enyl]-2-[8-methoxy-2-(trifluoromethyl)quinolin-5-yl]-1,3-oxazole-4-carboxamide
CID 143146876

Frequently Asked Questions

What is the IUPAC name of methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The IUPAC name of methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate (CID 143146723) is methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate.
What is the SMILES notation for methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The canonical SMILES for methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate is CO/C(=N\C(C)=C\CN)c1ccc(OC)c2nc(C(F)(F)F)ccc12.
What is the InChIKey of methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
The InChIKey is ZLDPZCHIHWLEOL-JLFWXKHTSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10(8-9-21)22-16(25-3)12-4-6-13(24-2)15-11(12)5-7-14(23-15)17(18,19)20/h4-8H,9,21H2,1-3H3/b10-8+,22-16-.
What are the key properties of methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate?
methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate has a molecular weight of 353.34 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(E)-4-aminobut-2-en-2-yl]-8-methoxy-2-(trifluoromethyl)quinoline-5-carboximidate is sourced from PubChem (CID 143146723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).