2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

C21H24N2O5 — CID 14882250

IUPAC2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CN2CCN(C(=O)c3ccccc3)CC2)=C(C)C1=O
InChIInChI=1S/C21H24N2O5/c1-14-16(18(25)20(28-3)19(27-2)17(14)24)13-22-9-11-23(12-10-22)21(26)15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3
InChIKeyVDEMRPYOFURYSM-UHFFFAOYSA-N
MW384.43 g/mol
LogP1.42
Rot. Bonds5

About 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione

2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (PubChem CID 14882250) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
PubChem CID14882250
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione
SMILESCOC1=C(OC)C(=O)C(CN2CCN(C(=O)c3ccccc3)CC2)=C(C)C1=O
InChIInChI=1S/C21H24N2O5/c1-14-16(18(25)20(28-3)19(27-2)17(14)24)13-22-9-11-23(12-10-22)21(26)15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3
InChIKeyVDEMRPYOFURYSM-UHFFFAOYSA-N
XLogP1.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione (CID 14882250) is 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is COC1=C(OC)C(=O)C(CN2CCN(C(=O)c3ccccc3)CC2)=C(C)C1=O.
What is the InChIKey of 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is VDEMRPYOFURYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-14-16(18(25)20(28-3)19(27-2)17(14)24)13-22-9-11-23(12-10-22)21(26)15-7-5-4-6-8-15/h4-8H,9-13H2,1-3H3.
What are the key properties of 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione?
2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 384.43 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-benzoylpiperazin-1-yl)methyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 14882250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).