1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione

C20H21NO5 — CID 10247608

IUPAC1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione
SMILESCCOC(CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)OCC
InChIInChI=1S/C20H21NO5/c1-3-25-16(26-4-2)11-21-14-9-10-15(22)18-17(14)19(23)12-7-5-6-8-13(12)20(18)24/h5-10,16,21-22H,3-4,11H2,1-2H3
InChIKeyAOWKZBZUEQGKIJ-UHFFFAOYSA-N
MW355.39 g/mol
LogP2.98
Rot. Bonds7

About 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione

1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione (PubChem CID 10247608) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione
PubChem CID10247608
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione
SMILESCCOC(CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)OCC
InChIInChI=1S/C20H21NO5/c1-3-25-16(26-4-2)11-21-14-9-10-15(22)18-17(14)19(23)12-7-5-6-8-13(12)20(18)24/h5-10,16,21-22H,3-4,11H2,1-2H3
InChIKeyAOWKZBZUEQGKIJ-UHFFFAOYSA-N
XLogP2.98
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-difluoropropylamino)-4-hydroxyanthracene-9,10-dione
CID 154257924
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
CID 71188680
1-chloro-8-(2,2-diethoxyethylamino)anthracene-9,10-dione
CID 10022257
1,4-bis[2-(dimethylamino)propylamino]-5,8-dihydroxyanthracene-9,10-dione
CID 122197323
1-hydroxy-4-[2-(2-hydroxyethoxy)ethylamino]anthracene-9,10-dione
CID 135183207
1,4-bis[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]anthracene-9,10-dione;1-hydroxy-4-[3-[methyl-bis(trimethylsilyloxy)silyl]propylamino]anthracene-9,10-dione
CID 54531479
1,5-dihydroxy-4,8-bis[(2-hydroxy-3-methoxypropyl)amino]anthracene-9,10-dione
CID 102267424
tert-butyl 2-amino-2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]propanoate
CID 146220228
1,4-bis[(2,5-dihydroxyphenyl)methylamino]anthracene-9,10-dione
CID 154095434
N-(2,2-diethoxyethyl)-2-ethoxyaniline
CID 81093703
2-[[4-(carboxymethylamino)-9,10-dioxoanthracen-1-yl]amino]acetic acid
CID 135183133
1-(2,3-dihydroxypropylamino)-4-(2-hydroxyethylamino)anthracene-9,10-dione
CID 19751123

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione?
The IUPAC name of 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione (CID 10247608) is 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione?
The canonical SMILES for 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione is CCOC(CNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)OCC.
What is the InChIKey of 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione?
The InChIKey is AOWKZBZUEQGKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-3-25-16(26-4-2)11-21-14-9-10-15(22)18-17(14)19(23)12-7-5-6-8-13(12)20(18)24/h5-10,16,21-22H,3-4,11H2,1-2H3.
What are the key properties of 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione?
1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione has a molecular weight of 355.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-diethoxyethylamino)-4-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 10247608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).