4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one

C22H27N3O4 — CID 8680555

IUPAC4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1cc(C)c(CN(C)[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C22H27N3O4/c1-14-10-19(28-4)20(29-5)11-16(14)12-24(3)15(2)22(27)25-13-21(26)23-17-8-6-7-9-18(17)25/h6-11,15H,12-13H2,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyFZYJDMUIGCYIRY-HNNXBMFYSA-N
MW397.48 g/mol
LogP2.82
Rot. Bonds6

About 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one

4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one (PubChem CID 8680555) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
PubChem CID8680555
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
SMILESCOc1cc(C)c(CN(C)[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC
InChIInChI=1S/C22H27N3O4/c1-14-10-19(28-4)20(29-5)11-16(14)12-24(3)15(2)22(27)25-13-21(26)23-17-8-6-7-9-18(17)25/h6-11,15H,12-13H2,1-5H3,(H,23,26)/t15-/m0/s1
InChIKeyFZYJDMUIGCYIRY-HNNXBMFYSA-N
XLogP2.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one with MolForge

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Related Compounds

4-[(2S)-2-[(2,4-dimethoxyphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8845745
4-[(2R)-2-[(3-methoxyphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8789013
4-[(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8924570
4-[(2R)-2-[methyl-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 124616880
4-[2-(3,4-dimethoxyphenyl)sulfanylpropanoyl]-1,3-dihydroquinoxalin-2-one
CID 132762267
[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl] 2-(2-methoxyphenyl)acetate
CID 8885998
N-(2-ethylphenyl)-2-[methyl-[(2R)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]amino]acetamide
CID 8789449
4-[2-[(5-bromo-2-methoxyphenyl)methyl-methylamino]acetyl]-1,3-dihydroquinoxalin-2-one
CID 9103714
(5-chloro-2-methoxyphenyl)methyl-methyl-[(2S)-1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]azanium
CID 9137266
4-(2-bromopropanoyl)-1,3-dihydroquinoxalin-2-one
CID 107902910
N-(3-methoxyphenyl)-N-[1-oxo-1-(3-oxo-2,4-dihydroquinoxalin-1-yl)propan-2-yl]methanesulfonamide
CID 56699753
4-[2-[ethyl(thiophen-2-ylmethyl)amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 17394029

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one (CID 8680555) is 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one is COc1cc(C)c(CN(C)[C@@H](C)C(=O)N2CC(=O)Nc3ccccc32)cc1OC.
What is the InChIKey of 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one?
The InChIKey is FZYJDMUIGCYIRY-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-14-10-19(28-4)20(29-5)11-16(14)12-24(3)15(2)22(27)25-13-21(26)23-17-8-6-7-9-18(17)25/h6-11,15H,12-13H2,1-5H3,(H,23,26)/t15-/m0/s1.
What are the key properties of 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one?
4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one has a molecular weight of 397.48 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]propanoyl]-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 8680555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).