2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide

C20H20N2O3 — CID 69003472

IUPAC2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide
SMILESCNCCC(C)c1ccc2c(c1C(N)=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O3/c1-11(9-10-22-2)12-7-8-15-16(17(12)20(21)25)19(24)14-6-4-3-5-13(14)18(15)23/h3-8,11,22H,9-10H2,1-2H3,(H2,21,25)
InChIKeyQJUORKGBEVBUQC-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.27
Rot. Bonds5

About 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide

2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide (PubChem CID 69003472) has the molecular formula C20H20N2O3 and a molecular weight of 336.39 g/mol. Its IUPAC name is 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide.

Molecular Properties

Compound Name2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide
PubChem CID69003472
Molecular FormulaC20H20N2O3
Molecular Weight336.39 g/mol
Exact Mass336.15
IUPAC Name2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide
SMILESCNCCC(C)c1ccc2c(c1C(N)=O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O3/c1-11(9-10-22-2)12-7-8-15-16(17(12)20(21)25)19(24)14-6-4-3-5-13(14)18(15)23/h3-8,11,22H,9-10H2,1-2H3,(H2,21,25)
InChIKeyQJUORKGBEVBUQC-UHFFFAOYSA-N
XLogP2.27
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide?
The IUPAC name of 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide (CID 69003472) is 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide.
What is the SMILES notation for 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide?
The canonical SMILES for 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide is CNCCC(C)c1ccc2c(c1C(N)=O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide?
The InChIKey is QJUORKGBEVBUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3/c1-11(9-10-22-2)12-7-8-15-16(17(12)20(21)25)19(24)14-6-4-3-5-13(14)18(15)23/h3-8,11,22H,9-10H2,1-2H3,(H2,21,25).
What are the key properties of 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide?
2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide has a molecular weight of 336.39 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)butan-2-yl]-9,10-dioxoanthracene-1-carboxamide is sourced from PubChem (CID 69003472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).