2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione

C21H20N2O3 — CID 54579991

IUPAC2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione
SMILESCOc1ccccc1N1CCN(C2=CC(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H20N2O3/c1-26-20-9-5-4-8-17(20)22-10-12-23(13-11-22)18-14-19(24)15-6-2-3-7-16(15)21(18)25/h2-9,14H,10-13H2,1H3
InChIKeyWGYNLOKVUSENPH-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.78
Rot. Bonds3

About 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione

2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione (PubChem CID 54579991) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione
PubChem CID54579991
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione
SMILESCOc1ccccc1N1CCN(C2=CC(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H20N2O3/c1-26-20-9-5-4-8-17(20)22-10-12-23(13-11-22)18-14-19(24)15-6-2-3-7-16(15)21(18)25/h2-9,14H,10-13H2,1H3
InChIKeyWGYNLOKVUSENPH-UHFFFAOYSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.78
H-Bond Donors ≤ 50
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 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione (CID 54579991) is 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione is COc1ccccc1N1CCN(C2=CC(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione?
The InChIKey is WGYNLOKVUSENPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-20-9-5-4-8-17(20)22-10-12-23(13-11-22)18-14-19(24)15-6-2-3-7-16(15)21(18)25/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione?
2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione has a molecular weight of 348.40 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methoxyphenyl)piperazin-1-yl]naphthalene-1,4-dione is sourced from PubChem (CID 54579991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).