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

C22H22N2O3 — CID 1389332

IUPAC2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O3/c1-27-16-11-9-15(10-12-16)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h3-4,7-12,23H,2,5-6,13-14H2,1H3
InChIKeyUFJCLJJJMKCACZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.88
Rot. Bonds4

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

2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (PubChem CID 1389332) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
PubChem CID1389332
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione
SMILESCOc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C22H22N2O3/c1-27-16-11-9-15(10-12-16)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h3-4,7-12,23H,2,5-6,13-14H2,1H3
InChIKeyUFJCLJJJMKCACZ-UHFFFAOYSA-N
XLogP3.88
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.88
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 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The IUPAC name of 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione (CID 1389332) is 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The canonical SMILES for 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is COc1ccc(NC2=C(N3CCCCC3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
The InChIKey is UFJCLJJJMKCACZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-27-16-11-9-15(10-12-16)23-19-20(24-13-5-2-6-14-24)22(26)18-8-4-3-7-17(18)21(19)25/h3-4,7-12,23H,2,5-6,13-14H2,1H3.
What are the key properties of 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione?
2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione has a molecular weight of 362.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyanilino)-3-piperidin-1-ylnaphthalene-1,4-dione is sourced from PubChem (CID 1389332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).