4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one

C19H20BrN3O3 — CID 9103714

IUPAC4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H20BrN3O3/c1-22(10-13-9-14(20)7-8-17(13)26-2)12-19(25)23-11-18(24)21-15-5-3-4-6-16(15)23/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyBZRHULFXMYUTQL-UHFFFAOYSA-N
MW418.29 g/mol
LogP2.87
Rot. Bonds5

About 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one

4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 9103714) has the molecular formula C19H20BrN3O3 and a molecular weight of 418.29 g/mol. Its IUPAC name is 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
PubChem CID9103714
Molecular FormulaC19H20BrN3O3
Molecular Weight418.29 g/mol
Exact Mass417.07
IUPAC Name4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1ccc(Br)cc1CN(C)CC(=O)N1CC(=O)Nc2ccccc21
InChIInChI=1S/C19H20BrN3O3/c1-22(10-13-9-14(20)7-8-17(13)26-2)12-19(25)23-11-18(24)21-15-5-3-4-6-16(15)23/h3-9H,10-12H2,1-2H3,(H,21,24)
InChIKeyBZRHULFXMYUTQL-UHFFFAOYSA-N
XLogP2.87
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.29
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 8746830
2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 26598791
5-[2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 17419218
4-[2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9349298
4-[2-(3-fluoro-4-methoxyphenyl)acetyl]-1,3-dihydroquinoxalin-2-one
CID 17462364
(2-methoxy-5-methylphenyl)methyl-methyl-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]azanium
CID 8805466
4-[2-[(2-methoxyphenyl)methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 2403769
4-[2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9167526
4-[(2S)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8845745
4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8680555
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-amino-5-bromobenzoate
CID 7149179
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2,5-dimethoxybenzoate
CID 7561082

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one (CID 9103714) is 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one is COc1ccc(Br)cc1CN(C)CC(=O)N1CC(=O)Nc2ccccc21.
What is the InChIKey of 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is BZRHULFXMYUTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrN3O3/c1-22(10-13-9-14(20)7-8-17(13)26-2)12-19(25)23-11-18(24)21-15-5-3-4-6-16(15)23/h3-9H,10-12H2,1-2H3,(H,21,24).
What are the key properties of 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one?
4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 418.29 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 9103714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).