1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione

C20H20N2O3 — CID 2889110

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2N1CCN(CCO)CC1
InChIInChI=1S/C20H20N2O3/c23-13-12-21-8-10-22(11-9-21)17-7-3-6-16-18(17)20(25)15-5-2-1-4-14(15)19(16)24/h1-7,23H,8-13H2
InChIKeySJGVTCVKKQQQGI-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.58
Rot. Bonds3

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione

1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione (PubChem CID 2889110) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione
PubChem CID2889110
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione
SMILESO=C1c2ccccc2C(=O)c2c1cccc2N1CCN(CCO)CC1
InChIInChI=1S/C20H20N2O3/c23-13-12-21-8-10-22(11-9-21)17-7-3-6-16-18(17)20(25)15-5-2-1-4-14(15)19(16)24/h1-7,23H,8-13H2
InChIKeySJGVTCVKKQQQGI-UHFFFAOYSA-N
XLogP1.58
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione (CID 2889110) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione is O=C1c2ccccc2C(=O)c2c1cccc2N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione?
The InChIKey is SJGVTCVKKQQQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c23-13-12-21-8-10-22(11-9-21)17-7-3-6-16-18(17)20(25)15-5-2-1-4-14(15)19(16)24/h1-7,23H,8-13H2.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione?
1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione has a molecular weight of 336.39 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]anthracene-9,10-dione is sourced from PubChem (CID 2889110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).