N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine

C22H23FN2O2 — CID 50867627

IUPACN-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
SMILESCCN1c2cc(F)c(/C=N/c3ccc4c(c3)OCO4)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H23FN2O2/c1-5-25-19-10-18(23)15(8-17(19)14(2)11-22(25,3)4)12-24-16-6-7-20-21(9-16)27-13-26-20/h6-12H,5,13H2,1-4H3/b24-12+
InChIKeyMFJLVKYBSDVELP-WYMPLXKRSA-N
MW366.44 g/mol
LogP5.33
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine

N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine (PubChem CID 50867627) has the molecular formula C22H23FN2O2 and a molecular weight of 366.44 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
PubChem CID50867627
Molecular FormulaC22H23FN2O2
Molecular Weight366.44 g/mol
Exact Mass366.17
IUPAC NameN-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
SMILESCCN1c2cc(F)c(/C=N/c3ccc4c(c3)OCO4)cc2C(C)=CC1(C)C
InChIInChI=1S/C22H23FN2O2/c1-5-25-19-10-18(23)15(8-17(19)14(2)11-22(25,3)4)12-24-16-6-7-20-21(9-16)27-13-26-20/h6-12H,5,13H2,1-4H3/b24-12+
InChIKeyMFJLVKYBSDVELP-WYMPLXKRSA-N
XLogP5.33
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.44
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine with MolForge

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Related Compounds

N-(3-chloro-4-methylphenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867183
1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)-N-(4-methoxyphenyl)methanimine
CID 50867508
4-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoic acid
CID 50867552
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 50866938
N-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylidene]hydroxylamine
CID 50867471
N-(2,4-dichlorophenyl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50867579
N-(4-chlorophenyl)-1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methanimine
CID 50866985
N-(3-chloro-4-fluorophenyl)-1-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methanimine
CID 50868209
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555
N-(4-fluoro-3-methylphenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865604
N-(3-chlorophenyl)-1-(7-fluoro-2,2,4-trimethyl-1-propylquinolin-6-yl)methanimine
CID 50869612
N-(3,4-dichlorophenyl)-1-(7-fluoro-1,2,2,4-tetramethylquinolin-6-yl)methanimine
CID 50865569

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine (CID 50867627) is N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine is CCN1c2cc(F)c(/C=N/c3ccc4c(c3)OCO4)cc2C(C)=CC1(C)C.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine?
The InChIKey is MFJLVKYBSDVELP-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23FN2O2/c1-5-25-19-10-18(23)15(8-17(19)14(2)11-22(25,3)4)12-24-16-6-7-20-21(9-16)27-13-26-20/h6-12H,5,13H2,1-4H3/b24-12+.
What are the key properties of N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine?
N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine has a molecular weight of 366.44 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-1-(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methanimine is sourced from PubChem (CID 50867627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).