2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione

C16H19NO6 — CID 142711941

IUPAC2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C=C(NCCOCCO)C2=O
InChIInChI=1S/C16H19NO6/c1-21-12-3-4-13(22-2)15-14(12)11(19)9-10(16(15)20)17-5-7-23-8-6-18/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyJELKJJGMMOUGDG-UHFFFAOYSA-N
MW321.33 g/mol
LogP0.57
Rot. Bonds8

About 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione

2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione (PubChem CID 142711941) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
PubChem CID142711941
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Name2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione
SMILESCOc1ccc(OC)c2c1C(=O)C=C(NCCOCCO)C2=O
InChIInChI=1S/C16H19NO6/c1-21-12-3-4-13(22-2)15-14(12)11(19)9-10(16(15)20)17-5-7-23-8-6-18/h3-4,9,17-18H,5-8H2,1-2H3
InChIKeyJELKJJGMMOUGDG-UHFFFAOYSA-N
XLogP0.57
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5,8-dimethoxy-2-[2-(methylamino)ethylamino]naphthalene-1,4-dione
CID 142711879
2-(5,8-dimethoxy-1,4-dioxonaphthalen-2-yl)-5,8-dimethoxynaphthalene-1,4-dione
CID 634823
5,8-dimethoxy-2-propanoylnaphthalene-1,4-dione
CID 10636032
3-chloro-N-[2-(2-hydroxyethoxy)ethyl]-4-methoxybenzenesulfonamide
CID 62498134
2-ethylsulfanyl-5,8-dimethoxynaphthalene-1,4-dione
CID 57410783
2-[2-(2-hydroxyethoxy)ethylamino]-3-methoxybenzonitrile
CID 107467521
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
1-(3,4-dimethoxyphenyl)-2-[2-(2-hydroxyethoxy)ethylamino]ethanone
CID 82102049
4-[2-(2-hydroxyethoxy)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 62498471
5-amino-N-[2-(2-hydroxyethoxy)ethyl]-2-methoxybenzamide
CID 55083724
2-[2-(2-hydroxyethoxy)ethylamino]-N,N-dimethylbenzenesulfonamide
CID 55084058
2-(3-fluoro-4-methoxyphenyl)-N-[2-(2-hydroxyethoxy)ethyl]acetamide
CID 60682387

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione (CID 142711941) is 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione is COc1ccc(OC)c2c1C(=O)C=C(NCCOCCO)C2=O.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione?
The InChIKey is JELKJJGMMOUGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-21-12-3-4-13(22-2)15-14(12)11(19)9-10(16(15)20)17-5-7-23-8-6-18/h3-4,9,17-18H,5-8H2,1-2H3.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione?
2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione has a molecular weight of 321.33 g/mol, XLogP of 0.57, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethylamino]-5,8-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 142711941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).