[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

C21H21BrN2O5 — CID 46650801

IUPAC[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1cc(NC(=O)COC(=O)CCN2C(=O)C(C)Oc3ccccc32)ccc1Br
InChIInChI=1S/C21H21BrN2O5/c1-13-11-15(7-8-16(13)22)23-19(25)12-28-20(26)9-10-24-17-5-3-4-6-18(17)29-14(2)21(24)27/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyKWKHFTJTLNMXGQ-UHFFFAOYSA-N
MW461.31 g/mol
LogP3.44
Rot. Bonds6

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 46650801) has the molecular formula C21H21BrN2O5 and a molecular weight of 461.31 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID46650801
Molecular FormulaC21H21BrN2O5
Molecular Weight461.31 g/mol
Exact Mass460.06
IUPAC Name[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCc1cc(NC(=O)COC(=O)CCN2C(=O)C(C)Oc3ccccc32)ccc1Br
InChIInChI=1S/C21H21BrN2O5/c1-13-11-15(7-8-16(13)22)23-19(25)12-28-20(26)9-10-24-17-5-3-4-6-18(17)29-14(2)21(24)27/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,25)
InChIKeyKWKHFTJTLNMXGQ-UHFFFAOYSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.31
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46648771
[2-(methylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649329
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649302
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649242
N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649350
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649252
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 46649269
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
(7-acetamido-2-oxochromen-4-yl)methyl 3-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 94732870
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 46650801) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is Cc1cc(NC(=O)COC(=O)CCN2C(=O)C(C)Oc3ccccc32)ccc1Br.
What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is KWKHFTJTLNMXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5/c1-13-11-15(7-8-16(13)22)23-19(25)12-28-20(26)9-10-24-17-5-3-4-6-18(17)29-14(2)21(24)27/h3-8,11,14H,9-10,12H2,1-2H3,(H,23,25).
What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 461.31 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 46650801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).