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

C24H26N2O2 — CID 6052941

IUPAC3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C24H26N2O2/c1-2-3-17-26(18-15-24(27)28)21-12-9-19(10-13-21)8-11-20-14-16-25-23-7-5-4-6-22(20)23/h4-14,16H,2-3,15,17-18H2,1H3,(H,27,28)/b11-8+
InChIKeyYJLFPXQJCSLPSB-DHZHZOJOSA-N
MW374.48 g/mol
LogP5.49
Rot. Bonds9

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

3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid (PubChem CID 6052941) has the molecular formula C24H26N2O2 and a molecular weight of 374.48 g/mol. Its IUPAC name is 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
PubChem CID6052941
Molecular FormulaC24H26N2O2
Molecular Weight374.48 g/mol
Exact Mass374.20
IUPAC Name3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid
SMILESCCCCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1
InChIInChI=1S/C24H26N2O2/c1-2-3-17-26(18-15-24(27)28)21-12-9-19(10-13-21)8-11-20-14-16-25-23-7-5-4-6-22(20)23/h4-14,16H,2-3,15,17-18H2,1H3,(H,27,28)/b11-8+
InChIKeyYJLFPXQJCSLPSB-DHZHZOJOSA-N
XLogP5.49
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.48
LogP ≤ 55.49
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

4-(4-Dimethylaminostyryl)quinoline
CID 668053
3-((E)-Styryl)-quinoline
CID 10243001
Cryptocyanin
CID 5351156
Quinolinium, 4-(p-dimethylaminostyryl)-1-methyl-
CID 1405133
4-Methyl-1-phenylquinolin-1-ium chloride
CID 16196005
1-Methyl-4-P-dimethylamino-styryl-quinolinium-iodide
CID 12605846
5-(2-Methyl-3-(pyridin-3-yl)-1H-indol-1-yl)pentanoic acid
CID 9926621
3-Phenylquinoline
CID 282849
Nsc 101984
CID 86054
3-(3-methyl-1H-indol-1-yl)propanoic acid
CID 713878
(2E)-3-(quinolin-3-yl)prop-2-enoic acid
CID 1472291
3-(8-Methyl-1,2,3a,4,5,6-hexahydro-pyrazino-[3,2,1-jk]carbazol-3-yl)propionic acid
CID 2843633

Frequently Asked Questions

What is the IUPAC name of 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The IUPAC name of 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid (CID 6052941) is 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid.
What is the SMILES notation for 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The canonical SMILES for 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid is CCCCN(CCC(=O)O)c1ccc(/C=C/c2ccnc3ccccc23)cc1.
What is the InChIKey of 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
The InChIKey is YJLFPXQJCSLPSB-DHZHZOJOSA-N. The full InChI is InChI=1S/C24H26N2O2/c1-2-3-17-26(18-15-24(27)28)21-12-9-19(10-13-21)8-11-20-14-16-25-23-7-5-4-6-22(20)23/h4-14,16H,2-3,15,17-18H2,1H3,(H,27,28)/b11-8+.
What are the key properties of 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid?
3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid has a molecular weight of 374.48 g/mol, XLogP of 5.49, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-butyl-4-[(E)-2-quinolin-4-ylethenyl]anilino]propanoic acid is sourced from PubChem (CID 6052941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).