ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate

C21H21BrN2O2 — CID 70328105

IUPACethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C21H21BrN2O2/c1-2-26-21(25)8-5-13-23-20-14-19(15-9-11-16(22)12-10-15)24-18-7-4-3-6-17(18)20/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,23,24)
InChIKeyKUEVDRFJZLHZJF-UHFFFAOYSA-N
MW413.32 g/mol
LogP5.42
Rot. Bonds7

About ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate

ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate (PubChem CID 70328105) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate
PubChem CID70328105
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Nameethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate
SMILESCCOC(=O)CCCNc1cc(-c2ccc(Br)cc2)nc2ccccc12
InChIInChI=1S/C21H21BrN2O2/c1-2-26-21(25)8-5-13-23-20-14-19(15-9-11-16(22)12-10-15)24-18-7-4-3-6-17(18)20/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,23,24)
InChIKeyKUEVDRFJZLHZJF-UHFFFAOYSA-N
XLogP5.42
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate (CID 70328105) is ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate is CCOC(=O)CCCNc1cc(-c2ccc(Br)cc2)nc2ccccc12.
What is the InChIKey of ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate?
The InChIKey is KUEVDRFJZLHZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-2-26-21(25)8-5-13-23-20-14-19(15-9-11-16(22)12-10-15)24-18-7-4-3-6-17(18)20/h3-4,6-7,9-12,14H,2,5,8,13H2,1H3,(H,23,24).
What are the key properties of ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate?
ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate has a molecular weight of 413.32 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-bromophenyl)quinolin-4-yl]amino]butanoate is sourced from PubChem (CID 70328105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).