1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

C21H24N2O5 — CID 53383761

IUPAC1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-17-13-15(14-18(27-2)20(17)28-3)19(24)21(25)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3
InChIKeyXQLNOLLAIJZGQF-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.24
Rot. Bonds6

About 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione

1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (PubChem CID 53383761) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
PubChem CID53383761
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
SMILESCOc1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC
InChIInChI=1S/C21H24N2O5/c1-26-17-13-15(14-18(27-2)20(17)28-3)19(24)21(25)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3
InChIKeyXQLNOLLAIJZGQF-UHFFFAOYSA-N
XLogP2.24
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione (CID 53383761) is 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is COc1cc(C(=O)C(=O)N2CCN(c3ccccc3)CC2)cc(OC)c1OC.
What is the InChIKey of 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
The InChIKey is XQLNOLLAIJZGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-26-17-13-15(14-18(27-2)20(17)28-3)19(24)21(25)23-11-9-22(10-12-23)16-7-5-4-6-8-16/h4-8,13-14H,9-12H2,1-3H3.
What are the key properties of 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione?
1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione has a molecular weight of 384.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylpiperazin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 53383761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).