4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

C23H30N4O2+2 — CID 8902382

IUPAC4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H28N4O2/c1-23(2)22(29)24-19-10-6-7-11-20(19)27(23)21(28)17-26-14-12-25(13-15-26)16-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,24,29)/p+2
InChIKeyHNWMFYFHJXVHTP-UHFFFAOYSA-P
MW394.52 g/mol
LogP-0.27
Rot. Bonds4

About 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one

4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (PubChem CID 8902382) has the molecular formula C23H30N4O2+2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
PubChem CID8902382
Molecular FormulaC23H30N4O2+2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
SMILESCC1(C)C(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1
InChIInChI=1S/C23H28N4O2/c1-23(2)22(29)24-19-10-6-7-11-20(19)27(23)21(28)17-26-14-12-25(13-15-26)16-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,24,29)/p+2
InChIKeyHNWMFYFHJXVHTP-UHFFFAOYSA-P
XLogP-0.27
TPSA58.29 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(2R)-2-(4-benzylpiperazine-1,4-diium-1-yl)propanoyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 9275332
(4R)-5-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 8541768
4-[2-[(2R,6S)-2,6-dimethylmorpholin-4-ium-4-yl]acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8899146
3,3-dimethyl-4-[2-[(3R)-3-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8903305
3,3-dimethyl-4-[2-[(2S)-2-methylpiperidin-1-ium-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8583106
methyl (3S)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-1,2,3,4-tetrahydroisoquinolin-2-ium-3-carboxylate
CID 8758347
3,3-dimethyl-4-[2-(2,3,5,6-tetramethylphenyl)sulfanylacetyl]-1H-quinoxalin-2-one
CID 7468587
3,3-dimethyl-4-[2-[4-(2-methylphenyl)piperazin-1-yl]acetyl]-1H-quinoxalin-2-one
CID 8725457
4-[2-(4-hydroxyphenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 87010353
4-[2-(2,6-dichlorophenyl)sulfanylacetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 7466995
(3aR,7aS)-2-[2-(2,2-dimethyl-3-oxo-4H-quinoxalin-1-yl)-2-oxoethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 7952230
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one
CID 8896899

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one (CID 8902382) is 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is CC1(C)C(=O)Nc2ccccc2N1C(=O)C[NH+]1CC[NH+](Cc2ccccc2)CC1.
What is the InChIKey of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
The InChIKey is HNWMFYFHJXVHTP-UHFFFAOYSA-P. The full InChI is InChI=1S/C23H28N4O2/c1-23(2)22(29)24-19-10-6-7-11-20(19)27(23)21(28)17-26-14-12-25(13-15-26)16-18-8-4-3-5-9-18/h3-11H,12-17H2,1-2H3,(H,24,29)/p+2.
What are the key properties of 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one?
4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one has a molecular weight of 394.52 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-benzylpiperazine-1,4-diium-1-yl)acetyl]-3,3-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 8902382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).