2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione

C21H20N2O2 — CID 3147878

IUPAC2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2ccccc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O2/c24-20-16-11-5-6-12-17(16)21(25)19(23-13-7-2-8-14-23)18(20)22-15-9-3-1-4-10-15/h1,3-6,9-12,22H,2,7-8,13-14H2
InChIKeyZTVZJPLQFQZWPX-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.88
Rot. Bonds3

About 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione

2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 3147878) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID3147878
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESO=C1C(Nc2ccccc2)=C(N2CCCCC2)C(=O)c2ccccc21
InChIInChI=1S/C21H20N2O2/c24-20-16-11-5-6-12-17(16)21(25)19(23-13-7-2-8-14-23)18(20)22-15-9-3-1-4-10-15/h1,3-6,9-12,22H,2,7-8,13-14H2
InChIKeyZTVZJPLQFQZWPX-UHFFFAOYSA-N
XLogP3.88
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-anilino-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione (CID 3147878) is 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione is O=C1C(Nc2ccccc2)=C(N2CCCCC2)C(=O)c2ccccc21.
What is the InChIKey of 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is ZTVZJPLQFQZWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-20-16-11-5-6-12-17(16)21(25)19(23-13-7-2-8-14-23)18(20)22-15-9-3-1-4-10-15/h1,3-6,9-12,22H,2,7-8,13-14H2.
What are the key properties of 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione?
2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 332.40 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilino-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 3147878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).