N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C24H27BrN4O5 — CID 126271705

About N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 126271705) has the molecular formula C24H27BrN4O5 and a molecular weight of 531.41 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126271705
• Molecular Formula: C24H27BrN4O5
• Molecular Weight: 531.41 g/mol
• Exact Mass: 530.12
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• SMILES: Cc1cccc(C)c1NC(=O)COc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@@H]1CCCO1
• InChI: InChI=1S/C24H27BrN4O5/c1-15-5-3-6-16(2)22(15)28-21(30)14-34-20-9-8-18(25)11-17(20)12-27-29-24(32)23(31)26-13-19-7-4-10-33-19/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,26,31)(H,28,30)(H,29,32)/b27-12-/t19-/m0/s1
• InChIKey: TUQDFBOSAJSLLN-GNCZMXOVSA-N
• XLogP: 2.83
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.41
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 126271705) is N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is Cc1cccc(C)c1NC(=O)COc1ccc(Br)cc1/C=N\NC(=O)C(=O)NC[C@@H]1CCCO1.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The InChIKey is TUQDFBOSAJSLLN-GNCZMXOVSA-N. The full InChI is InChI=1S/C24H27BrN4O5/c1-15-5-3-6-16(2)22(15)28-21(30)14-34-20-9-8-18(25)11-17(20)12-27-29-24(32)23(31)26-13-19-7-4-10-33-19/h3,5-6,8-9,11-12,19H,4,7,10,13-14H2,1-2H3,(H,26,31)(H,28,30)(H,29,32)/b27-12-/t19-/m0/s1.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 531.41 g/mol, XLogP of 2.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126271705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).