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

C18H15NO3 — CID 2755725

IUPAC2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione
SMILESCOc1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO3/c1-22-13-8-6-12(7-9-13)11-19-16-10-17(20)14-4-2-3-5-15(14)18(16)21/h2-10,19H,11H2,1H3
InChIKeyWNNYFWXXPBFZQK-UHFFFAOYSA-N
MW293.32 g/mol
LogP2.75
Rot. Bonds4

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

2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione (PubChem CID 2755725) has the molecular formula C18H15NO3 and a molecular weight of 293.32 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione
PubChem CID2755725
Molecular FormulaC18H15NO3
Molecular Weight293.32 g/mol
Exact Mass293.11
IUPAC Name2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione
SMILESCOc1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H15NO3/c1-22-13-8-6-12(7-9-13)11-19-16-10-17(20)14-4-2-3-5-15(14)18(16)21/h2-10,19H,11H2,1H3
InChIKeyWNNYFWXXPBFZQK-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione?
The IUPAC name of 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione (CID 2755725) is 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione?
The canonical SMILES for 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione is COc1ccc(CNC2=CC(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione?
The InChIKey is WNNYFWXXPBFZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO3/c1-22-13-8-6-12(7-9-13)11-19-16-10-17(20)14-4-2-3-5-15(14)18(16)21/h2-10,19H,11H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione?
2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione has a molecular weight of 293.32 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methylamino]naphthalene-1,4-dione is sourced from PubChem (CID 2755725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).