2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione

C16H19NO4 — CID 134410913

IUPAC2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione
SMILESCOCCN(CCOC)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-20-9-7-17(8-10-21-2)14-11-15(18)12-5-3-4-6-13(12)16(14)19/h3-6,11H,7-10H2,1-2H3
InChIKeyVGFYWVXEQLSHPM-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.54
Rot. Bonds7

About 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione

2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione (PubChem CID 134410913) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione
PubChem CID134410913
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione
SMILESCOCCN(CCOC)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C16H19NO4/c1-20-9-7-17(8-10-21-2)14-11-15(18)12-5-3-4-6-13(12)16(14)19/h3-6,11H,7-10H2,1-2H3
InChIKeyVGFYWVXEQLSHPM-UHFFFAOYSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.54
H-Bond Donors ≤ 50
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-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione?
The IUPAC name of 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione (CID 134410913) is 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione.
What is the SMILES notation for 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione?
The canonical SMILES for 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione is COCCN(CCOC)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione?
The InChIKey is VGFYWVXEQLSHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-20-9-7-17(8-10-21-2)14-11-15(18)12-5-3-4-6-13(12)16(14)19/h3-6,11H,7-10H2,1-2H3.
What are the key properties of 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione?
2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione has a molecular weight of 289.33 g/mol, XLogP of 1.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-methoxyethyl)amino]naphthalene-1,4-dione is sourced from PubChem (CID 134410913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).