N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide

C20H20N2O4 — CID 71188680

IUPACN-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
SMILESCCCC(=O)NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4/c1-2-5-16(24)22-11-10-21-14-8-9-15(23)18-17(14)19(25)12-6-3-4-7-13(12)20(18)26/h3-4,6-9,21,23H,2,5,10-11H2,1H3,(H,22,24)
InChIKeyLFYNUUPGPTZAGL-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.50
Rot. Bonds6

About N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide

N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide (PubChem CID 71188680) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide.

Molecular Properties

Compound NameN-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
PubChem CID71188680
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC NameN-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide
SMILESCCCC(=O)NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4/c1-2-5-16(24)22-11-10-21-14-8-9-15(23)18-17(14)19(25)12-6-3-4-7-13(12)20(18)26/h3-4,6-9,21,23H,2,5,10-11H2,1H3,(H,22,24)
InChIKeyLFYNUUPGPTZAGL-UHFFFAOYSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide?
The IUPAC name of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide (CID 71188680) is N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide.
What is the SMILES notation for N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide?
The canonical SMILES for N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide is CCCC(=O)NCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide?
The InChIKey is LFYNUUPGPTZAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-2-5-16(24)22-11-10-21-14-8-9-15(23)18-17(14)19(25)12-6-3-4-7-13(12)20(18)26/h3-4,6-9,21,23H,2,5,10-11H2,1H3,(H,22,24).
What are the key properties of N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide?
N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide has a molecular weight of 352.39 g/mol, XLogP of 2.50, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-hydroxy-9,10-dioxoanthracen-1-yl)amino]ethyl]butanamide is sourced from PubChem (CID 71188680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).