4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one

C21H26N2O — CID 167573407

IUPAC4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one
SMILESCN1CC(C)(C)N(C(=O)CCCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H26N2O/c1-21(2)16-22(3)18-13-7-8-14-19(18)23(21)20(24)15-9-12-17-10-5-4-6-11-17/h4-8,10-11,13-14H,9,12,15-16H2,1-3H3
InChIKeyGFCDGMDOIGRCQL-UHFFFAOYSA-N
MW322.45 g/mol
LogP4.27
Rot. Bonds4

About 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one

4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one (PubChem CID 167573407) has the molecular formula C21H26N2O and a molecular weight of 322.45 g/mol. Its IUPAC name is 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one
PubChem CID167573407
Molecular FormulaC21H26N2O
Molecular Weight322.45 g/mol
Exact Mass322.20
IUPAC Name4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one
SMILESCN1CC(C)(C)N(C(=O)CCCc2ccccc2)c2ccccc21
InChIInChI=1S/C21H26N2O/c1-21(2)16-22(3)18-13-7-8-14-19(18)23(21)20(24)15-9-12-17-10-5-4-6-11-17/h4-8,10-11,13-14H,9,12,15-16H2,1-3H3
InChIKeyGFCDGMDOIGRCQL-UHFFFAOYSA-N
XLogP4.27
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-dimethyl-1-(4-phenylbutanoyl)-3H-quinolin-4-one
CID 167644306
1-(3,3-dimethyl-2H-1,4-benzoxazin-4-yl)-4-phenylbutan-1-one
CID 167692170
1-(7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167704570
1-[2,2-dimethyl-7-(1-methylpiperidin-4-yl)-3,4-dihydroquinolin-1-yl]-4-phenylbutan-1-one
CID 167675565
1-methyl-3-(4-phenylbutanoyl)imidazolidine-2,4-dione
CID 102155035
1-(8-fluoro-2,2-dimethyl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167559807
1-(2,2-dimethyl-7-morpholin-4-yl-3,4-dihydroquinolin-1-yl)-4-phenylbutan-1-one
CID 167545122
5-phenylpentan-2-one
CID 16701
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
2,2-dimethyl-1-(4-phenylbutanoyl)pyrrolidin-3-one
CID 115275193
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one?
The IUPAC name of 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one (CID 167573407) is 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one.
What is the SMILES notation for 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one?
The canonical SMILES for 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one is CN1CC(C)(C)N(C(=O)CCCc2ccccc2)c2ccccc21.
What is the InChIKey of 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one?
The InChIKey is GFCDGMDOIGRCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O/c1-21(2)16-22(3)18-13-7-8-14-19(18)23(21)20(24)15-9-12-17-10-5-4-6-11-17/h4-8,10-11,13-14H,9,12,15-16H2,1-3H3.
What are the key properties of 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one?
4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one has a molecular weight of 322.45 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(2,2,4-trimethyl-3H-quinoxalin-1-yl)butan-1-one is sourced from PubChem (CID 167573407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).