1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione

C21H26N4O3 — CID 90135956

IUPAC1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione
SMILESCNCCNc1cccc2c1C(=O)c1c(O)ccc(NCCN(C)C)c1C2=O
InChIInChI=1S/C21H26N4O3/c1-22-9-10-23-14-6-4-5-13-17(14)21(28)19-16(26)8-7-15(18(19)20(13)27)24-11-12-25(2)3/h4-8,22-24,26H,9-12H2,1-3H3
InChIKeyVNPJKNCLQFEVPT-UHFFFAOYSA-N
MW382.46 g/mol
LogP1.77
Rot. Bonds8

About 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione

1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione (PubChem CID 90135956) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione
PubChem CID90135956
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC Name1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione
SMILESCNCCNc1cccc2c1C(=O)c1c(O)ccc(NCCN(C)C)c1C2=O
InChIInChI=1S/C21H26N4O3/c1-22-9-10-23-14-6-4-5-13-17(14)21(28)19-16(26)8-7-15(18(19)20(13)27)24-11-12-25(2)3/h4-8,22-24,26H,9-12H2,1-3H3
InChIKeyVNPJKNCLQFEVPT-UHFFFAOYSA-N
XLogP1.77
TPSA93.70 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CID 54278326
1,5-bis[2-[bis(trideuteriomethyl)amino]ethylamino]-4,8-dihydroxyanthracene-9,10-dione
CID 73296255
1,5-bis[3-(dimethylamino)propylamino]anthracene-9,10-dione;dihydrochloride
CID 131875153
N'-[2-[[5-[2-(dimethylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]ethanimidamide
CID 88981129
acetic acid;1,4-dihydroxy-5-[2-(2-hydroxypropylamino)ethylamino]anthracene-9,10-dione
CID 86740290
N'-[2-[[4,8-dihydroxy-5-[2-(methylamino)ethylamino]-9,10-dioxoanthracen-1-yl]amino]ethyl]methanimidamide
CID 89036822
4-[2-(dimethylamino)ethylamino]-7-[2-(dimethylamino)ethyl-[2-(methylamino)ethyl]amino]-12,15-dihydroxytricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2,9-dione
CID 143201540
1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 59229116
3-[[5-[3-(dimethylamino)propylamino]-9,10-dioxoanthracen-1-yl]amino]propyl-trimethylazanium
CID 135183143
1-[3-(dimethylamino)propylamino]-4-(methylamino)anthracene-9,10-dione;hydrochloride
CID 173149560
4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
CID 71188680

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione (CID 90135956) is 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione is CNCCNc1cccc2c1C(=O)c1c(O)ccc(NCCN(C)C)c1C2=O.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione?
The InChIKey is VNPJKNCLQFEVPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-22-9-10-23-14-6-4-5-13-17(14)21(28)19-16(26)8-7-15(18(19)20(13)27)24-11-12-25(2)3/h4-8,22-24,26H,9-12H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione?
1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione has a molecular weight of 382.46 g/mol, XLogP of 1.77, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethylamino]-4-hydroxy-5-[2-(methylamino)ethylamino]anthracene-9,10-dione is sourced from PubChem (CID 90135956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).