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

C20H18N2O2 — CID 6052943

IUPAC2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C20H18N2O2/c1-22(14-20(23)24)17-10-7-15(8-11-17)6-9-16-12-13-21-19-5-3-2-4-18(16)19/h2-13H,14H2,1H3,(H,23,24)/b9-6+
InChIKeyQAJCAHJKOXUFFT-RMKNXTFCSA-N
MW318.38 g/mol
LogP3.93
Rot. Bonds5

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

2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid (PubChem CID 6052943) has the molecular formula C20H18N2O2 and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid
PubChem CID6052943
Molecular FormulaC20H18N2O2
Molecular Weight318.38 g/mol
Exact Mass318.14
IUPAC Name2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid
SMILESCN(CC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C20H18N2O2/c1-22(14-20(23)24)17-10-7-15(8-11-17)6-9-16-12-13-21-19-5-3-2-4-18(16)19/h2-13H,14H2,1H3,(H,23,24)/b9-6+
InChIKeyQAJCAHJKOXUFFT-RMKNXTFCSA-N
XLogP3.93
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 53.93
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-4-ylethenyl]anilino]acetic acid?
The IUPAC name of 2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid (CID 6052943) is 2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid.
What is the SMILES notation for 2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid?
The canonical SMILES for 2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid is CN(CC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1.
What is the InChIKey of 2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid?
The InChIKey is QAJCAHJKOXUFFT-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H18N2O2/c1-22(14-20(23)24)17-10-7-15(8-11-17)6-9-16-12-13-21-19-5-3-2-4-18(16)19/h2-13H,14H2,1H3,(H,23,24)/b9-6+.
What are the key properties of 2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid?
2-[N-methyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]acetic acid has a molecular weight of 318.38 g/mol, XLogP of 3.93, 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-4-ylethenyl]anilino]acetic acid is sourced from PubChem (CID 6052943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).