N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

C21H21BrCl2N4O4 — CID 126180498

About N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide

N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (PubChem CID 126180498) has the molecular formula C21H21BrCl2N4O4 and a molecular weight of 544.23 g/mol. Its IUPAC name is N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
• PubChem CID: 126180498
• Molecular Formula: C21H21BrCl2N4O4
• Molecular Weight: 544.23 g/mol
• Exact Mass: 542.01
• IUPAC Name: N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide
• SMILES: CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cccc(Cl)c1Cl
• InChI: InChI=1S/C21H21BrCl2N4O4/c1-3-12(2)26-20(30)21(31)28-25-10-13-9-14(22)7-8-17(13)32-11-18(29)27-16-6-4-5-15(23)19(16)24/h4-10,12H,3,11H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)/b25-10-/t12-/m0/s1
• InChIKey: MEERJFVRPQWNMK-HPAVAHAXSA-N
• XLogP: 4.14
• TPSA: 108.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.23
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?

The IUPAC name of N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide (CID 126180498) is N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide.

What is the SMILES notation for N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?

The canonical SMILES for N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is CC[C@H](C)NC(=O)C(=O)N/N=C\c1cc(Br)ccc1OCC(=O)Nc1cccc(Cl)c1Cl.

What is the InChIKey of N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?

The InChIKey is MEERJFVRPQWNMK-HPAVAHAXSA-N. The full InChI is InChI=1S/C21H21BrCl2N4O4/c1-3-12(2)26-20(30)21(31)28-25-10-13-9-14(22)7-8-17(13)32-11-18(29)27-16-6-4-5-15(23)19(16)24/h4-10,12H,3,11H2,1-2H3,(H,26,30)(H,27,29)(H,28,31)/b25-10-/t12-/m0/s1.

What are the key properties of N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide?

N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide has a molecular weight of 544.23 g/mol, XLogP of 4.14, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[5-bromo-2-[2-(2,3-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(2S)-butan-2-yl]oxamide is sourced from PubChem (CID 126180498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).