1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione

C24H24N4O3 — CID 54053515

IUPAC1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione
SMILESCNC(C)(NC)ON(c1ccccc1)c1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H24N4O3/c1-24(26-2,27-3)31-28(15-9-5-4-6-10-15)19-14-13-18(25)20-21(19)23(30)17-12-8-7-11-16(17)22(20)29/h4-14,26-27H,25H2,1-3H3
InChIKeyLUPJDDMZHVZFHH-UHFFFAOYSA-N
MW416.48 g/mol
LogP3.23
Rot. Bonds6

About 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione

1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione (PubChem CID 54053515) has the molecular formula C24H24N4O3 and a molecular weight of 416.48 g/mol. Its IUPAC name is 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione
PubChem CID54053515
Molecular FormulaC24H24N4O3
Molecular Weight416.48 g/mol
Exact Mass416.18
IUPAC Name1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione
SMILESCNC(C)(NC)ON(c1ccccc1)c1ccc(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H24N4O3/c1-24(26-2,27-3)31-28(15-9-5-4-6-10-15)19-14-13-18(25)20-21(19)23(30)17-12-8-7-11-16(17)22(20)29/h4-14,26-27H,25H2,1-3H3
InChIKeyLUPJDDMZHVZFHH-UHFFFAOYSA-N
XLogP3.23
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 53.23
H-Bond Donors ≤ 53
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': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione?
The IUPAC name of 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione (CID 54053515) is 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione is CNC(C)(NC)ON(c1ccccc1)c1ccc(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione?
The InChIKey is LUPJDDMZHVZFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3/c1-24(26-2,27-3)31-28(15-9-5-4-6-10-15)19-14-13-18(25)20-21(19)23(30)17-12-8-7-11-16(17)22(20)29/h4-14,26-27H,25H2,1-3H3.
What are the key properties of 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione?
1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione has a molecular weight of 416.48 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[N-[1,1-bis(methylamino)ethoxy]anilino]anthracene-9,10-dione is sourced from PubChem (CID 54053515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).