1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane

C25H27N3O3 — CID 158516928

IUPAC1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
SMILESC.CN(C)CCOc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H23N3O3.CH4/c1-27(2)12-13-30-19-14-18(26-15-8-4-3-5-9-15)20-21(22(19)25)24(29)17-11-7-6-10-16(17)23(20)28;/h3-11,14,26H,12-13,25H2,1-2H3;1H4
InChIKeyHLSWYLBMEGLSKL-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.36
Rot. Bonds6

About 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane

1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane (PubChem CID 158516928) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane.

Molecular Properties

Compound Name1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
PubChem CID158516928
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
SMILESC.CN(C)CCOc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H23N3O3.CH4/c1-27(2)12-13-30-19-14-18(26-15-8-4-3-5-9-15)20-21(22(19)25)24(29)17-11-7-6-10-16(17)23(20)28;/h3-11,14,26H,12-13,25H2,1-2H3;1H4
InChIKeyHLSWYLBMEGLSKL-UHFFFAOYSA-N
XLogP4.36
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.36
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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Related Compounds

4-[(4-amino-3-dodecoxy-9,10-dioxoanthracen-1-yl)amino]benzenesulfonic acid
CID 3019955
1-amino-4-anilino-2-methylsulfonylanthracene-9,10-dione
CID 58420795
sodium 1-amino-4-anilino-9,10-dioxoanthracene-2-thiolate
CID 102057908
[1-amino-4-(3-aminoanilino)-9,10-dioxoanthracen-2-yl] hydrogen sulfate
CID 70131336
1-amino-4-anilino-2-[5-methyl-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-1,3-dien-1-yl]oxyanthracene-9,10-dione
CID 163613775
1-amino-4-anilino-2-(4-methylpiperazin-1-yl)anthracene-9,10-dione
CID 7711277
1-amino-4-anilinoanthracene-9,10-dione
CID 20419
1-amino-4-anilino-2-(4,5-dihydro-1,3-oxazol-2-yl)anthracene-9,10-dione
CID 12840853
1-amino-4-hydroxy-2-pentoxyanthracene-9,10-dione
CID 20695780
1-amino-2-methoxy-4-(1,3-thiazol-2-ylamino)anthracene-9,10-dione
CID 71384876
2-[2-[(4-amino-3-methoxy-9,10-dioxoanthracen-1-yl)amino]benzoyl]oxyethyl-dimethylazanium
CID 158871904
1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione
CID 70539400

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane?
The IUPAC name of 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane (CID 158516928) is 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane.
What is the SMILES notation for 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane?
The canonical SMILES for 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane is C.CN(C)CCOc1cc(Nc2ccccc2)c2c(c1N)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane?
The InChIKey is HLSWYLBMEGLSKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3.CH4/c1-27(2)12-13-30-19-14-18(26-15-8-4-3-5-9-15)20-21(22(19)25)24(29)17-11-7-6-10-16(17)23(20)28;/h3-11,14,26H,12-13,25H2,1-2H3;1H4.
What are the key properties of 1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane?
1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane has a molecular weight of 417.51 g/mol, XLogP of 4.36, 6 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-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane is sourced from PubChem (CID 158516928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).