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

C22H22N2O2 — CID 53315567

IUPAC3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C22H22N2O2/c1-2-24(16-14-22(25)26)19-11-8-17(9-12-19)7-10-18-13-15-23-21-6-4-3-5-20(18)21/h3-13,15H,2,14,16H2,1H3,(H,25,26)/b10-7+
InChIKeyFHUPJDRUTXTIKH-JXMROGBWSA-N
MW346.43 g/mol
LogP4.71
Rot. Bonds7

About 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid

3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid (PubChem CID 53315567) has the molecular formula C22H22N2O2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
PubChem CID53315567
Molecular FormulaC22H22N2O2
Molecular Weight346.43 g/mol
Exact Mass346.17
IUPAC Name3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
SMILESCCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C22H22N2O2/c1-2-24(16-14-22(25)26)19-11-8-17(9-12-19)7-10-18-13-15-23-21-6-4-3-5-20(18)21/h3-13,15H,2,14,16H2,1H3,(H,25,26)/b10-7+
InChIKeyFHUPJDRUTXTIKH-JXMROGBWSA-N
XLogP4.71
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 54.71
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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Related Compounds

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CID 9926621
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CID 282849
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CID 86054
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CID 713878
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CID 1472291
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CID 2843633
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Frequently Asked Questions

What is the IUPAC name of 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The IUPAC name of 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid (CID 53315567) is 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid is CCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1.
What is the InChIKey of 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The InChIKey is FHUPJDRUTXTIKH-JXMROGBWSA-N. The full InChI is InChI=1S/C22H22N2O2/c1-2-24(16-14-22(25)26)19-11-8-17(9-12-19)7-10-18-13-15-23-21-6-4-3-5-20(18)21/h3-13,15H,2,14,16H2,1H3,(H,25,26)/b10-7+.
What are the key properties of 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid has a molecular weight of 346.43 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-ethyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid is sourced from PubChem (CID 53315567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).