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

C23H28N4O2 — CID 59229116

IUPAC1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione
SMILESCN(C)CCNc1cccc2c1C(=O)c1cccc(N3CCN(C)CC3)c1C2=O
InChIInChI=1S/C23H28N4O2/c1-25(2)11-10-24-18-8-4-6-16-20(18)22(28)17-7-5-9-19(21(17)23(16)29)27-14-12-26(3)13-15-27/h4-9,24H,10-15H2,1-3H3
InChIKeyVNRPKQLYSUEYMR-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.19
Rot. Bonds5

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

1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione (PubChem CID 59229116) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione
PubChem CID59229116
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione
SMILESCN(C)CCNc1cccc2c1C(=O)c1cccc(N3CCN(C)CC3)c1C2=O
InChIInChI=1S/C23H28N4O2/c1-25(2)11-10-24-18-8-4-6-16-20(18)22(28)17-7-5-9-19(21(17)23(16)29)27-14-12-26(3)13-15-27/h4-9,24H,10-15H2,1-3H3
InChIKeyVNRPKQLYSUEYMR-UHFFFAOYSA-N
XLogP2.19
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The IUPAC name of 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione (CID 59229116) is 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione.
What is the SMILES notation for 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The canonical SMILES for 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione is CN(C)CCNc1cccc2c1C(=O)c1cccc(N3CCN(C)CC3)c1C2=O.
What is the InChIKey of 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The InChIKey is VNRPKQLYSUEYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-25(2)11-10-24-18-8-4-6-16-20(18)22(28)17-7-5-9-19(21(17)23(16)29)27-14-12-26(3)13-15-27/h4-9,24H,10-15H2,1-3H3.
What are the key properties of 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione has a molecular weight of 392.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethylamino]-5-(4-methylpiperazin-1-yl)anthracene-9,10-dione is sourced from PubChem (CID 59229116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).