phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate

C21H17BrN2O4 — CID 126189419

IUPACphenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C21H17BrN2O4/c22-16-8-9-17(21-15(16)7-4-12-23-21)24-19(26)10-11-20(27)28-13-18(25)14-5-2-1-3-6-14/h1-9,12H,10-11,13H2,(H,24,26)
InChIKeyROPFOJUGVPKNAB-UHFFFAOYSA-N
MW441.28 g/mol
LogP4.14
Rot. Bonds7

About phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate

phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate (PubChem CID 126189419) has the molecular formula C21H17BrN2O4 and a molecular weight of 441.28 g/mol. Its IUPAC name is phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate.

Molecular Properties

Compound Namephenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
PubChem CID126189419
Molecular FormulaC21H17BrN2O4
Molecular Weight441.28 g/mol
Exact Mass440.04
IUPAC Namephenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
SMILESO=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Br)c2cccnc12
InChIInChI=1S/C21H17BrN2O4/c22-16-8-9-17(21-15(16)7-4-12-23-21)24-19(26)10-11-20(27)28-13-18(25)14-5-2-1-3-6-14/h1-9,12H,10-11,13H2,(H,24,26)
InChIKeyROPFOJUGVPKNAB-UHFFFAOYSA-N
XLogP4.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-bromoquinolin-8-yl)butanamide
CID 35287139
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate
CID 126186619
2-[2-[(5-bromoquinolin-8-yl)amino]-2-oxoethyl]benzoic acid
CID 56761360
2-[(5-bromoquinolin-8-yl)amino]-2-oxoacetic acid
CID 22742503
N-(5-bromoquinolin-8-yl)-2-(1H-indol-3-yl)acetamide
CID 35286701
N-(4-bromoquinolin-8-yl)benzamide
CID 163361667
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-bromo-2-methylanilino)-4-oxobutanoate
CID 3446480
phenacyl 4-(naphthalen-2-ylamino)-4-oxobutanoate
CID 2268864
(2R)-N-(5-bromoquinolin-8-yl)oxolane-2-carboxamide
CID 35287150
N-(5-bromoquinolin-8-yl)-2-(oxolan-3-yl)acetamide
CID 119051811
N-(5-bromoquinolin-8-yl)-2,6-dichlorobenzamide
CID 35286890
2-phenyl-N-(5-phenylquinolin-8-yl)acetamide
CID 141483582

Frequently Asked Questions

What is the IUPAC name of phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
The IUPAC name of phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate (CID 126189419) is phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate.
What is the SMILES notation for phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
The canonical SMILES for phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate is O=C(CCC(=O)OCC(=O)c1ccccc1)Nc1ccc(Br)c2cccnc12.
What is the InChIKey of phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
The InChIKey is ROPFOJUGVPKNAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4/c22-16-8-9-17(21-15(16)7-4-12-23-21)24-19(26)10-11-20(27)28-13-18(25)14-5-2-1-3-6-14/h1-9,12H,10-11,13H2,(H,24,26).
What are the key properties of phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate?
phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate has a molecular weight of 441.28 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 4-[(5-bromoquinolin-8-yl)amino]-4-oxobutanoate is sourced from PubChem (CID 126189419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).