6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide

C22H26BrN3O4 — CID 142180733

About 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide

6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide (PubChem CID 142180733) has the molecular formula C22H26BrN3O4 and a molecular weight of 476.37 g/mol. Its IUPAC name is 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide.

Molecular Properties

• Compound Name: 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide
• PubChem CID: 142180733
• Molecular Formula: C22H26BrN3O4
• Molecular Weight: 476.37 g/mol
• Exact Mass: 475.11
• IUPAC Name: 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide
• SMILES: Cc1ccc([C@H](NC2=C(Nc3ccc(Br)c(C(=O)N(C)C)c3O)C(=O)C2)C(C)C)o1
• InChI: InChI=1S/C22H26BrN3O4/c1-11(2)19(17-9-6-12(3)30-17)25-15-10-16(27)20(15)24-14-8-7-13(23)18(21(14)28)22(29)26(4)5/h6-9,11,19,24-25,28H,10H2,1-5H3/t19-/m1/s1
• InChIKey: NOWIVZVPJBVDDJ-LJQANCHMSA-N
• XLogP: 4.34
• 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	476.37
LogP ≤ 5	4.34
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 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide?

The IUPAC name of 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide (CID 142180733) is 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide.

What is the SMILES notation for 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide?

The canonical SMILES for 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide is Cc1ccc([C@H](NC2=C(Nc3ccc(Br)c(C(=O)N(C)C)c3O)C(=O)C2)C(C)C)o1.

What is the InChIKey of 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide?

The InChIKey is NOWIVZVPJBVDDJ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H26BrN3O4/c1-11(2)19(17-9-6-12(3)30-17)25-15-10-16(27)20(15)24-14-8-7-13(23)18(21(14)28)22(29)26(4)5/h6-9,11,19,24-25,28H,10H2,1-5H3/t19-/m1/s1.

What are the key properties of 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide?

6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide has a molecular weight of 476.37 g/mol, XLogP of 4.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-hydroxy-N,N-dimethyl-3-[[2-[[(1R)-2-methyl-1-(5-methylfuran-2-yl)propyl]amino]-4-oxocyclobuten-1-yl]amino]benzamide is sourced from PubChem (CID 142180733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).