3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid

C23H26N2O2 — CID 50866984

IUPAC3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCN1c2cc(C)c(/C=N/c3cccc(C(=O)O)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H26N2O2/c1-6-25-21-10-15(2)18(12-20(21)16(3)13-23(25,4)5)14-24-19-9-7-8-17(11-19)22(26)27/h7-14H,6H2,1-5H3,(H,26,27)/b24-14+
InChIKeyIXTGYWPLFJMROA-ZVHZXABRSA-N
MW362.47 g/mol
LogP5.47
Rot. Bonds4

About 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid

3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid (PubChem CID 50866984) has the molecular formula C23H26N2O2 and a molecular weight of 362.47 g/mol. Its IUPAC name is 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid.

Molecular Properties

Compound Name3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
PubChem CID50866984
Molecular FormulaC23H26N2O2
Molecular Weight362.47 g/mol
Exact Mass362.20
IUPAC Name3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid
SMILESCCN1c2cc(C)c(/C=N/c3cccc(C(=O)O)c3)cc2C(C)=CC1(C)C
InChIInChI=1S/C23H26N2O2/c1-6-25-21-10-15(2)18(12-20(21)16(3)13-23(25,4)5)14-24-19-9-7-8-17(11-19)22(26)27/h7-14H,6H2,1-5H3,(H,26,27)/b24-14+
InChIKeyIXTGYWPLFJMROA-ZVHZXABRSA-N
XLogP5.47
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-2-hydroxybenzoic acid
CID 50866768
methyl 3-[(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)methylideneamino]benzoate
CID 50867799
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-(2-methylphenyl)methanimine
CID 50866646
3-[(1-ethyl-7-fluoro-2,2,4-trimethylquinolin-6-yl)methylideneamino]-4-methylbenzoic acid
CID 50867555
1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)-N-(4-fluoro-3-methylphenyl)methanimine
CID 50866938
N-(4-chlorophenyl)-1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methanimine
CID 50866985
3-methyl-4-[(2,2,4,7-tetramethyl-1-propylquinolin-6-yl)methylideneamino]benzoic acid
CID 50868976
methyl 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]-4-methylbenzoate
CID 50866924
4-[(7-chloro-1-ethyl-2,2,4-trimethylquinolin-6-yl)methylideneamino]-3-methylbenzoic acid
CID 50867263
1-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-N-(3-methylphenyl)methanimine
CID 50867977
N-(4-butan-2-ylphenyl)-1-(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methanimine
CID 50866388

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid?
The IUPAC name of 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid (CID 50866984) is 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid.
What is the SMILES notation for 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid?
The canonical SMILES for 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid is CCN1c2cc(C)c(/C=N/c3cccc(C(=O)O)c3)cc2C(C)=CC1(C)C.
What is the InChIKey of 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid?
The InChIKey is IXTGYWPLFJMROA-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H26N2O2/c1-6-25-21-10-15(2)18(12-20(21)16(3)13-23(25,4)5)14-24-19-9-7-8-17(11-19)22(26)27/h7-14H,6H2,1-5H3,(H,26,27)/b24-14+.
What are the key properties of 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid?
3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid has a molecular weight of 362.47 g/mol, XLogP of 5.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethyl-2,2,4,7-tetramethylquinolin-6-yl)methylideneamino]benzoic acid is sourced from PubChem (CID 50866984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).