3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione

C20H20N2O5 — CID 1179672

IUPAC3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione
SMILESCc1oc2c(c1C(=O)N1CCN(CCO)CC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O5/c1-12-15(20(26)22-8-6-21(7-9-22)10-11-23)16-17(24)13-4-2-3-5-14(13)18(25)19(16)27-12/h2-5,23H,6-11H2,1H3
InChIKeyYBMIETRRRLMIFK-UHFFFAOYSA-N
MW368.39 g/mol
LogP1.11
Rot. Bonds3

About 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione

3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione (PubChem CID 1179672) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione
PubChem CID1179672
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione
SMILESCc1oc2c(c1C(=O)N1CCN(CCO)CC1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O5/c1-12-15(20(26)22-8-6-21(7-9-22)10-11-23)16-17(24)13-4-2-3-5-14(13)18(25)19(16)27-12/h2-5,23H,6-11H2,1H3
InChIKeyYBMIETRRRLMIFK-UHFFFAOYSA-N
XLogP1.11
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione (CID 1179672) is 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione is Cc1oc2c(c1C(=O)N1CCN(CCO)CC1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione?
The InChIKey is YBMIETRRRLMIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-12-15(20(26)22-8-6-21(7-9-22)10-11-23)16-17(24)13-4-2-3-5-14(13)18(25)19(16)27-12/h2-5,23H,6-11H2,1H3.
What are the key properties of 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione?
3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione has a molecular weight of 368.39 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-methylbenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 1179672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).