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

C21H21BrN4O3 — CID 53129366

IUPAC3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O
InChIInChI=1S/C21H21BrN4O3/c1-23-19(27)11-10-17-21(29)26(18-9-5-4-8-16(18)25-17)13-20(28)24-12-14-6-2-3-7-15(14)22/h2-9H,10-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyMMFZRTHQQZMJSU-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.15
Rot. Bonds7

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

3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (PubChem CID 53129366) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.

Molecular Properties

Compound Name3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
PubChem CID53129366
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC Name3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
SMILESCNC(=O)CCc1nc2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O
InChIInChI=1S/C21H21BrN4O3/c1-23-19(27)11-10-17-21(29)26(18-9-5-4-8-16(18)25-17)13-20(28)24-12-14-6-2-3-7-15(14)22/h2-9H,10-13H2,1H3,(H,23,27)(H,24,28)
InChIKeyMMFZRTHQQZMJSU-UHFFFAOYSA-N
XLogP2.15
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[2-(4-bromoanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129343
N-methyl-3-[3-oxo-4-[2-oxo-2-(3-phenylpropylamino)ethyl]quinoxalin-2-yl]propanamide
CID 53129358
3-[4-[2-(4-ethoxyanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129317
N-ethyl-3-[4-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53129237
3-[4-[2-(benzylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-cyclopropylpropanamide
CID 46391437
3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129324
N-methyl-3-[4-[2-(3-methylsulfanylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 53129349
N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]propanamide
CID 4095118
3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide
CID 53129365
3-[4-[2-(2-ethylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-(2-methylpropyl)propanamide
CID 53129384
3-(2-bromophenyl)-N-[(1-methylbenzimidazol-2-yl)methyl]propanamide
CID 60528463
N-benzyl-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxoquinoxalin-2-yl]propanamide
CID 50833138

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The IUPAC name of 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide (CID 53129366) is 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide.
What is the SMILES notation for 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The canonical SMILES for 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is CNC(=O)CCc1nc2ccccc2n(CC(=O)NCc2ccccc2Br)c1=O.
What is the InChIKey of 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
The InChIKey is MMFZRTHQQZMJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-23-19(27)11-10-17-21(29)26(18-9-5-4-8-16(18)25-17)13-20(28)24-12-14-6-2-3-7-15(14)22/h2-9H,10-13H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide?
3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide has a molecular weight of 457.33 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[(2-bromophenyl)methylamino]-2-oxoethyl]-3-oxoquinoxalin-2-yl]-N-methylpropanamide is sourced from PubChem (CID 53129366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).