1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione

C25H24N4O2 — CID 7711277

IUPAC1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
SMILESCN1CCN(c2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C25H24N4O2/c1-28-11-13-29(14-12-28)20-15-19(27-16-7-3-2-4-8-16)21-22(23(20)26)25(31)18-10-6-5-9-17(18)24(21)30/h2-10,15,27H,11-14,26H2,1H3
InChIKeyBSVHDIOFLKSOQV-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.54
Rot. Bonds3

About 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione

1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione (PubChem CID 7711277) has the molecular formula C25H24N4O2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
PubChem CID7711277
Molecular FormulaC25H24N4O2
Molecular Weight412.49 g/mol
Exact Mass412.19
IUPAC Name1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
SMILESCN1CCN(c2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1
InChIInChI=1S/C25H24N4O2/c1-28-11-13-29(14-12-28)20-15-19(27-16-7-3-2-4-8-16)21-22(23(20)26)25(31)18-10-6-5-9-17(18)24(21)30/h2-10,15,27H,11-14,26H2,1H3
InChIKeyBSVHDIOFLKSOQV-UHFFFAOYSA-N
XLogP3.54
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.54
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': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione (CID 7711277) is 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione is CN1CCN(c2cc(Nc3ccccc3)c3c(c2N)C(=O)c2ccccc2C3=O)CC1.
What is the InChIKey of 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
The InChIKey is BSVHDIOFLKSOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O2/c1-28-11-13-29(14-12-28)20-15-19(27-16-7-3-2-4-8-16)21-22(23(20)26)25(31)18-10-6-5-9-17(18)24(21)30/h2-10,15,27H,11-14,26H2,1H3.
What are the key properties of 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione?
1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione has a molecular weight of 412.49 g/mol, XLogP of 3.54, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione is sourced from PubChem (CID 7711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).