4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

C26H27N3O2 — CID 41322400

IUPAC4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](NC(c1ccccc1)c1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C26H27N3O2/c1-18(27-23(19-12-6-4-7-13-19)20-14-8-5-9-15-20)24(30)29-22-17-11-10-16-21(22)28-25(31)26(29,2)3/h4-18,23,27H,1-3H3,(H,28,31)/t18-/m0/s1
InChIKeyWUFXIJDSHGUTJC-SFHVURJKSA-N
MW413.52 g/mol
LogP4.52
Rot. Bonds5

About 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 41322400) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID41322400
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC Name4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESC[C@H](NC(c1ccccc1)c1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C
InChIInChI=1S/C26H27N3O2/c1-18(27-23(19-12-6-4-7-13-19)20-14-8-5-9-15-20)24(30)29-22-17-11-10-16-21(22)28-25(31)26(29,2)3/h4-18,23,27H,1-3H3,(H,28,31)/t18-/m0/s1
InChIKeyWUFXIJDSHGUTJC-SFHVURJKSA-N
XLogP4.52
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-4-[2-[[(R)-(4-methylphenyl)-phenylmethyl]amino]acetyl]-1H-quinoxalin-2-one
CID 9392167
4-[(2S)-2-(benzhydrylamino)propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8596462
4-[(2R)-2-[[(S)-(4-methylphenyl)-phenylmethyl]amino]propanoyl]-1,3-dihydroquinoxalin-2-one
CID 8641144
4-[2-(2-hydroxyethylsulfanyl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 167787193
3,3-dimethyl-4-[(2S)-2-(4-methylpiperazin-1-yl)propanoyl]-1H-quinoxalin-2-one
CID 9250092
3,3-dimethyl-4-[2-(2-methylphenyl)sulfanylpropanoyl]-1H-quinoxalin-2-one
CID 60561671
4-[(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9430958
4-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9307521
4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9275332
4-[2-[(3-chloro-2-pyridinyl)sulfanyl]propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 24601973
[(2S)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] (2R)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 26007171
[(2R)-1-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-1-oxopropan-2-yl] 2-methylsulfanylbenzoate
CID 8735853

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 41322400) is 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is C[C@H](NC(c1ccccc1)c1ccccc1)C(=O)N1c2ccccc2NC(=O)C1(C)C.
What is the InChIKey of 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is WUFXIJDSHGUTJC-SFHVURJKSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-18(27-23(19-12-6-4-7-13-19)20-14-8-5-9-15-20)24(30)29-22-17-11-10-16-21(22)28-25(31)26(29,2)3/h4-18,23,27H,1-3H3,(H,28,31)/t18-/m0/s1.
What are the key properties of 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 413.52 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-2-(benzhydrylamino)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 41322400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).