methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate

C20H18BrN3O3 — CID 119040111

IUPACmethyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)c1cnc2ccccc2n1)c1ccc(Br)cc1C
InChIInChI=1S/C20H18BrN3O3/c1-12-10-14(21)8-9-18(12)24(13(2)20(26)27-3)19(25)17-11-22-15-6-4-5-7-16(15)23-17/h4-11,13H,1-3H3
InChIKeyFNPQPOQOKFYBIA-UHFFFAOYSA-N
MW428.29 g/mol
LogP3.91
Rot. Bonds4

About methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate

methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate (PubChem CID 119040111) has the molecular formula C20H18BrN3O3 and a molecular weight of 428.29 g/mol. Its IUPAC name is methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate
PubChem CID119040111
Molecular FormulaC20H18BrN3O3
Molecular Weight428.29 g/mol
Exact Mass427.05
IUPAC Namemethyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate
SMILESCOC(=O)C(C)N(C(=O)c1cnc2ccccc2n1)c1ccc(Br)cc1C
InChIInChI=1S/C20H18BrN3O3/c1-12-10-14(21)8-9-18(12)24(13(2)20(26)27-3)19(25)17-11-22-15-6-4-5-7-16(15)23-17/h4-11,13H,1-3H3
InChIKeyFNPQPOQOKFYBIA-UHFFFAOYSA-N
XLogP3.91
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate?
The IUPAC name of methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate (CID 119040111) is methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate.
What is the SMILES notation for methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate?
The canonical SMILES for methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate is COC(=O)C(C)N(C(=O)c1cnc2ccccc2n1)c1ccc(Br)cc1C.
What is the InChIKey of methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate?
The InChIKey is FNPQPOQOKFYBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O3/c1-12-10-14(21)8-9-18(12)24(13(2)20(26)27-3)19(25)17-11-22-15-6-4-5-7-16(15)23-17/h4-11,13H,1-3H3.
What are the key properties of methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate?
methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate has a molecular weight of 428.29 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-bromo-2-methyl-N-(quinoxaline-2-carbonyl)anilino]propanoate is sourced from PubChem (CID 119040111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).