butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate

C17H19BrN2O5 — CID 86643521

IUPACbutyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)c1c(O)c2ccc(Br)cc2n(C)c1=O
InChIInChI=1S/C17H19BrN2O5/c1-3-4-7-25-13(21)9-19-16(23)14-15(22)11-6-5-10(18)8-12(11)20(2)17(14)24/h5-6,8,22H,3-4,7,9H2,1-2H3,(H,19,23)
InChIKeyHDTVOVLKMQEDGF-UHFFFAOYSA-N
MW411.25 g/mol
LogP2.08
Rot. Bonds6

About butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate

butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate (PubChem CID 86643521) has the molecular formula C17H19BrN2O5 and a molecular weight of 411.25 g/mol. Its IUPAC name is butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate.

Molecular Properties

Compound Namebutyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate
PubChem CID86643521
Molecular FormulaC17H19BrN2O5
Molecular Weight411.25 g/mol
Exact Mass410.05
IUPAC Namebutyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate
SMILESCCCCOC(=O)CNC(=O)c1c(O)c2ccc(Br)cc2n(C)c1=O
InChIInChI=1S/C17H19BrN2O5/c1-3-4-7-25-13(21)9-19-16(23)14-15(22)11-6-5-10(18)8-12(11)20(2)17(14)24/h5-6,8,22H,3-4,7,9H2,1-2H3,(H,19,23)
InChIKeyHDTVOVLKMQEDGF-UHFFFAOYSA-N
XLogP2.08
TPSA97.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.25
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate with MolForge

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Related Compounds

methyl 7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carboxylate
CID 59340050
methyl 2-[(4-hydroxy-1,6-dimethyl-2-oxoquinoline-3-carbonyl)amino]acetate
CID 143487152
2-[(4-hydroxy-1-methyl-2-oxo-7-phenylquinoline-3-carbonyl)amino]acetic acid
CID 54681700
2-[(4-hydroxy-1-methyl-2-oxo-7-thiophen-3-ylquinoline-3-carbonyl)amino]acetic acid
CID 59340126
butyl 2-[(5-amino-3-bromo-1-methylpyrazole-4-carbonyl)amino]acetate
CID 51136164
2-[[7-(2,5-dichlorophenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 118934735
2-[[4-hydroxy-1-methyl-7-(2-methylphenyl)-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 59340054
4,7-dibutoxy-3-hydroxy-1-methylquinolin-2-one
CID 139716939
ethyl 3-aminoiodanuidylpropanoate;ethyl 2-[(1-butoxy-4-hydroxy-2-oxoquinoline-3-carbonyl)amino]acetate;ethyl 1-butoxy-4-hydroxy-2-oxoquinoline-3-carboxylate;iodoethane
CID 159040048
2-[[7-(2-fluoro-3-methylphenoxy)-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl]amino]acetic acid
CID 130217096
4-hydroxy-1-methyl-2-oxo-N-(4-propoxyphenyl)quinoline-3-carboxamide
CID 54677084
3-butoxy-4-hydroxy-7-methoxy-1-methylquinolin-2-one
CID 139717157

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate?
The IUPAC name of butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate (CID 86643521) is butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate.
What is the SMILES notation for butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate?
The canonical SMILES for butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate is CCCCOC(=O)CNC(=O)c1c(O)c2ccc(Br)cc2n(C)c1=O.
What is the InChIKey of butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate?
The InChIKey is HDTVOVLKMQEDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O5/c1-3-4-7-25-13(21)9-19-16(23)14-15(22)11-6-5-10(18)8-12(11)20(2)17(14)24/h5-6,8,22H,3-4,7,9H2,1-2H3,(H,19,23).
What are the key properties of butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate?
butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate has a molecular weight of 411.25 g/mol, XLogP of 2.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(7-bromo-4-hydroxy-1-methyl-2-oxoquinoline-3-carbonyl)amino]acetate is sourced from PubChem (CID 86643521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).