3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione

C19H20N2O3 — CID 90682680

IUPAC3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CN2CCN(C)CC2)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H20N2O3/c1-12-15(11-21-9-7-20(2)8-10-21)24-19-14-6-4-3-5-13(14)17(22)18(23)16(12)19/h3-6H,7-11H2,1-2H3
InChIKeyXUOSRKOGPZFLEX-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.38
Rot. Bonds2

About 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione

3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione (PubChem CID 90682680) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione
PubChem CID90682680
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC Name3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione
SMILESCc1c(CN2CCN(C)CC2)oc2c1C(=O)C(=O)c1ccccc1-2
InChIInChI=1S/C19H20N2O3/c1-12-15(11-21-9-7-20(2)8-10-21)24-19-14-6-4-3-5-13(14)17(22)18(23)16(12)19/h3-6H,7-11H2,1-2H3
InChIKeyXUOSRKOGPZFLEX-UHFFFAOYSA-N
XLogP2.38
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione (CID 90682680) is 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione is Cc1c(CN2CCN(C)CC2)oc2c1C(=O)C(=O)c1ccccc1-2.
What is the InChIKey of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione?
The InChIKey is XUOSRKOGPZFLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-12-15(11-21-9-7-20(2)8-10-21)24-19-14-6-4-3-5-13(14)17(22)18(23)16(12)19/h3-6H,7-11H2,1-2H3.
What are the key properties of 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione?
3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione has a molecular weight of 324.38 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(4-methylpiperazin-1-yl)methyl]benzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 90682680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).