N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

C26H31BrN4O6 — CID 126161480

About N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (PubChem CID 126161480) has the molecular formula C26H31BrN4O6 and a molecular weight of 575.46 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126161480
• Molecular Formula: C26H31BrN4O6
• Molecular Weight: 575.46 g/mol
• Exact Mass: 574.14
• IUPAC Name: N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C26H31BrN4O6/c1-15-8-16(2)23(17(3)9-15)30-22(32)14-37-24-20(27)10-18(11-21(24)35-4)12-29-31-26(34)25(33)28-13-19-6-5-7-36-19/h8-12,19H,5-7,13-14H2,1-4H3,(H,28,33)(H,30,32)(H,31,34)/b29-12-/t19-/m1/s1
• InChIKey: CNJXDNWQNYDWOW-RHUTXUGJSA-N
• XLogP: 3.15
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.46
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide (CID 126161480) is N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NC[C@H]2CCCO2)cc(Br)c1OCC(=O)Nc1c(C)cc(C)cc1C.

What is the InChIKey of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

The InChIKey is CNJXDNWQNYDWOW-RHUTXUGJSA-N. The full InChI is InChI=1S/C26H31BrN4O6/c1-15-8-16(2)23(17(3)9-15)30-22(32)14-37-24-20(27)10-18(11-21(24)35-4)12-29-31-26(34)25(33)28-13-19-6-5-7-36-19/h8-12,19H,5-7,13-14H2,1-4H3,(H,28,33)(H,30,32)(H,31,34)/b29-12-/t19-/m1/s1.

What are the key properties of N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide has a molecular weight of 575.46 g/mol, XLogP of 3.15, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-5-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[[(2R)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126161480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).