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

C21H21NO3 — CID 12847598

IUPAC2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione
SMILESCCN(CC)c1ccc(C2=CC(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C21H21NO3/c1-4-22(5-2)14-10-11-16(20(12-14)25-3)18-13-19(23)15-8-6-7-9-17(15)21(18)24/h6-13H,4-5H2,1-3H3
InChIKeyDJRAPGDUUMNSFA-UHFFFAOYSA-N
MW335.40 g/mol
LogP4.00
Rot. Bonds5

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

2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione (PubChem CID 12847598) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione
PubChem CID12847598
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione
SMILESCCN(CC)c1ccc(C2=CC(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C21H21NO3/c1-4-22(5-2)14-10-11-16(20(12-14)25-3)18-13-19(23)15-8-6-7-9-17(15)21(18)24/h6-13H,4-5H2,1-3H3
InChIKeyDJRAPGDUUMNSFA-UHFFFAOYSA-N
XLogP4.00
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Analyze 2-[4-(diethylamino)-2-methoxyphenyl]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-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione?
The IUPAC name of 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione (CID 12847598) is 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione?
The canonical SMILES for 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione is CCN(CC)c1ccc(C2=CC(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione?
The InChIKey is DJRAPGDUUMNSFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-4-22(5-2)14-10-11-16(20(12-14)25-3)18-13-19(23)15-8-6-7-9-17(15)21(18)24/h6-13H,4-5H2,1-3H3.
What are the key properties of 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione?
2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione has a molecular weight of 335.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(diethylamino)-2-methoxyphenyl]naphthalene-1,4-dione is sourced from PubChem (CID 12847598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).