2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione

C21H20N2O3 — CID 2850825

IUPAC2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O3/c24-15-8-6-7-14(13-15)22-18-19(23-11-4-1-5-12-23)21(26)17-10-3-2-9-16(17)20(18)25/h2-3,6-10,13,22,24H,1,4-5,11-12H2
InChIKeyWXKKXGUBCFUKNE-UHFFFAOYSA-N
MW348.40 g/mol
LogP3.58
Rot. Bonds3

About 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione

2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 2850825) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID2850825
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O3/c24-15-8-6-7-14(13-15)22-18-19(23-11-4-1-5-12-23)21(26)17-10-3-2-9-16(17)20(18)25/h2-3,6-10,13,22,24H,1,4-5,11-12H2
InChIKeyWXKKXGUBCFUKNE-UHFFFAOYSA-N
XLogP3.58
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.58
H-Bond Donors ≤ 52
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-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (CID 2850825) is 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is O=C1C(Nc2cccc(O)c2)=C(N2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is WXKKXGUBCFUKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c24-15-8-6-7-14(13-15)22-18-19(23-11-4-1-5-12-23)21(26)17-10-3-2-9-16(17)20(18)25/h2-3,6-10,13,22,24H,1,4-5,11-12H2.
What are the key properties of 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 348.40 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 2850825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).