ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide

C23H31N3O4 — CID 142180236

About ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide

ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide (PubChem CID 142180236) has the molecular formula C23H31N3O4 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide.

Molecular Properties

• Compound Name: ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide
• PubChem CID: 142180236
• Molecular Formula: C23H31N3O4
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.23
• IUPAC Name: ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide
• SMILES: CC.CC(C)c1coc(CNC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)c1
• InChI: InChI=1S/C21H25N3O4.C2H6/c1-12(2)13-8-14(28-11-13)10-22-17-9-18(25)19(17)23-16-7-5-6-15(20(16)26)21(27)24(3)4;1-2/h5-8,11-12,22-23,26H,9-10H2,1-4H3;1-2H3
• InChIKey: ZGQYLEMNURVEJU-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 94.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide?

The IUPAC name of ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide (CID 142180236) is ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide.

What is the SMILES notation for ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide?

The canonical SMILES for ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide is CC.CC(C)c1coc(CNC2=C(Nc3cccc(C(=O)N(C)C)c3O)C(=O)C2)c1.

What is the InChIKey of ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide?

The InChIKey is ZGQYLEMNURVEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4.C2H6/c1-12(2)13-8-14(28-11-13)10-22-17-9-18(25)19(17)23-16-7-5-6-15(20(16)26)21(27)24(3)4;1-2/h5-8,11-12,22-23,26H,9-10H2,1-4H3;1-2H3.

What are the key properties of ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide?

ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide has a molecular weight of 413.52 g/mol, XLogP of 4.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;2-hydroxy-N,N-dimethyl-3-[[4-oxo-2-[(4-propan-2-ylfuran-2-yl)methylamino]cyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 142180236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).