3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide

C20H19BrN4O3 — CID 53129343

IUPAC3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C20H19BrN4O3/c1-22-18(26)11-10-16-20(28)25(17-5-3-2-4-15(17)24-16)12-19(27)23-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyOKMMSIYMQVMFLD-UHFFFAOYSA-N
MW443.30 g/mol
LogP2.48
Rot. Bonds6

About 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide

3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (PubChem CID 53129343) has the molecular formula C20H19BrN4O3 and a molecular weight of 443.30 g/mol. Its IUPAC name is 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
PubChem CID53129343
Molecular FormulaC20H19BrN4O3
Molecular Weight443.30 g/mol
Exact Mass442.06
IUPAC Name3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O
InChIInChI=1S/C20H19BrN4O3/c1-22-18(26)11-10-16-20(28)25(17-5-3-2-4-15(17)24-16)12-19(27)23-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyOKMMSIYMQVMFLD-UHFFFAOYSA-N
XLogP2.48
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.30
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129317
3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129324
3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129365
N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53129349
3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129366
N-methyl-3-[3-oxo-4-[2-oxo-2-(3-phenylpropylamino)ethyl]quinoxalin-2-yl]propanamide
CID 53129358
3-[4-[2-(4-chloroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-cyclopropylpropanamide
CID 46391421
3-[4-[2-(3,4-difluoroanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129425
3-[4-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-ethylpropanamide
CID 53129204
N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 50833138
3-[4-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129400
3-[4-[2-(3-methoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129376

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (CID 53129343) is 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is CNC(=O)CCc1nc2ccccc2n(CC(=O)Nc2ccc(Br)cc2)c1=O.
What is the InChIKey of 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The InChIKey is OKMMSIYMQVMFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN4O3/c1-22-18(26)11-10-16-20(28)25(17-5-3-2-4-15(17)24-16)12-19(27)23-14-8-6-13(21)7-9-14/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide has a molecular weight of 443.30 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 53129343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).