2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid

C21H20N2O2 — CID 20709092

IUPAC2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O2/c1-15(21(24)25)23(2)19-13-8-16(9-14-19)7-11-18-12-10-17-5-3-4-6-20(17)22-18/h3-15H,1-2H3,(H,24,25)/b11-7+
InChIKeyWZOSXHLFBYEVLP-YRNVUSSQSA-N
MW332.40 g/mol
LogP4.31
Rot. Bonds5

About 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid

2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid (PubChem CID 20709092) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid
PubChem CID20709092
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid
SMILESCC(C(=O)O)N(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1
InChIInChI=1S/C21H20N2O2/c1-15(21(24)25)23(2)19-13-8-16(9-14-19)7-11-18-12-10-17-5-3-4-6-20(17)22-18/h3-15H,1-2H3,(H,24,25)/b11-7+
InChIKeyWZOSXHLFBYEVLP-YRNVUSSQSA-N
XLogP4.31
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid?
The IUPAC name of 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid (CID 20709092) is 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid.
What is the SMILES notation for 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid?
The canonical SMILES for 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid is CC(C(=O)O)N(C)c1ccc(/C=C/c2ccc3ccccc3n2)cc1.
What is the InChIKey of 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid?
The InChIKey is WZOSXHLFBYEVLP-YRNVUSSQSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15(21(24)25)23(2)19-13-8-16(9-14-19)7-11-18-12-10-17-5-3-4-6-20(17)22-18/h3-15H,1-2H3,(H,24,25)/b11-7+.
What are the key properties of 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid?
2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid has a molecular weight of 332.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-methyl-4-[(E)-2-quinolin-2-ylethenyl]anilino]propanoic acid is sourced from PubChem (CID 20709092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).