2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid

C24H23N3O2 — CID 6236414

IUPAC2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
SMILESCCN(CCC#N)c1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c(C)c1
InChIInChI=1S/C24H23N3O2/c1-3-27(14-6-13-25)20-12-10-18(17(2)15-20)9-11-19-16-22(24(28)29)21-7-4-5-8-23(21)26-19/h4-5,7-12,15-16H,3,6,14H2,1-2H3,(H,28,29)/b11-9+
InChIKeyRRAUMNXBSWFRQJ-PKNBQFBNSA-N
MW385.47 g/mol
LogP5.15
Rot. Bonds7

About 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid

2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid (PubChem CID 6236414) has the molecular formula C24H23N3O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
PubChem CID6236414
Molecular FormulaC24H23N3O2
Molecular Weight385.47 g/mol
Exact Mass385.18
IUPAC Name2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid
SMILESCCN(CCC#N)c1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c(C)c1
InChIInChI=1S/C24H23N3O2/c1-3-27(14-6-13-25)20-12-10-18(17(2)15-20)9-11-19-16-22(24(28)29)21-7-4-5-8-23(21)26-19/h4-5,7-12,15-16H,3,6,14H2,1-2H3,(H,28,29)/b11-9+
InChIKeyRRAUMNXBSWFRQJ-PKNBQFBNSA-N
XLogP5.15
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

Cinchophen
CID 8593
Brequinar
CID 57030
Neocinchophen
CID 68089
4-Quinolinecarboxylic acid
CID 10243
Tetrophan
CID 120171
Brequinar Analog
CID 1543
3-Methyl-2-phenylquinoline-4-carboxylic acid
CID 673710
6-Methyl-2-phenylquinoline-4-carboxylic acid
CID 698707
2-([1,1'-Biphenyl]-4-yl)quinoline-4-carboxylic Acid
CID 2063288
Acridine-9-carboxylic acid
CID 94721
Cinchoninic acid, 2-(3-pyridyl)-
CID 24067
2-(Pyridin-4-yl)quinoline-4-carboxylic acid
CID 26587

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid (CID 6236414) is 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid is CCN(CCC#N)c1ccc(/C=C/c2cc(C(=O)O)c3ccccc3n2)c(C)c1.
What is the InChIKey of 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid?
The InChIKey is RRAUMNXBSWFRQJ-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H23N3O2/c1-3-27(14-6-13-25)20-12-10-18(17(2)15-20)9-11-19-16-22(24(28)29)21-7-4-5-8-23(21)26-19/h4-5,7-12,15-16H,3,6,14H2,1-2H3,(H,28,29)/b11-9+.
What are the key properties of 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid?
2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-[2-cyanoethyl(ethyl)amino]-2-methylphenyl]ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 6236414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).