N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide

C21H21BrN2O3 — CID 20862015

IUPACN-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
SMILESCc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Br)c1
InChIInChI=1S/C21H21BrN2O3/c1-14-9-10-17(16(22)12-14)23-20(25)8-5-11-27-19-13-21(26)24(2)18-7-4-3-6-15(18)19/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25)
InChIKeyFLBOOXVQUBBJOD-UHFFFAOYSA-N
MW429.31 g/mol
LogP4.41
Rot. Bonds6

About N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide

N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide (PubChem CID 20862015) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
PubChem CID20862015
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC NameN-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide
SMILESCc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Br)c1
InChIInChI=1S/C21H21BrN2O3/c1-14-9-10-17(16(22)12-14)23-20(25)8-5-11-27-19-13-21(26)24(2)18-7-4-3-6-15(18)19/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25)
InChIKeyFLBOOXVQUBBJOD-UHFFFAOYSA-N
XLogP4.41
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.41
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 N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide (CID 20862015) is N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide is Cc1ccc(NC(=O)CCCOc2cc(=O)n(C)c3ccccc23)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
The InChIKey is FLBOOXVQUBBJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-14-9-10-17(16(22)12-14)23-20(25)8-5-11-27-19-13-21(26)24(2)18-7-4-3-6-15(18)19/h3-4,6-7,9-10,12-13H,5,8,11H2,1-2H3,(H,23,25).
What are the key properties of N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide?
N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide has a molecular weight of 429.31 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-4-(1-methyl-2-oxoquinolin-4-yl)oxybutanamide is sourced from PubChem (CID 20862015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).