N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide

C23H27BrN4O5 — CID 126260290

About N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide (PubChem CID 126260290) has the molecular formula C23H27BrN4O5 and a molecular weight of 519.40 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
• PubChem CID: 126260290
• Molecular Formula: C23H27BrN4O5
• Molecular Weight: 519.40 g/mol
• Exact Mass: 518.12
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)CC)ccc1OCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C23H27BrN4O5/c1-4-15(3)26-22(30)23(31)28-25-13-16-6-11-19(20(12-16)32-5-2)33-14-21(29)27-18-9-7-17(24)8-10-18/h6-13,15H,4-5,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-13-/t15-/m1/s1
• InChIKey: HSWOGSLMAXLIJN-FWWWNHOTSA-N
• XLogP: 3.23
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.40
LogP ≤ 5	3.23
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)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide (CID 126260290) is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)N[C@H](C)CC)ccc1OCC(=O)Nc1ccc(Br)cc1.

What is the InChIKey of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?

The InChIKey is HSWOGSLMAXLIJN-FWWWNHOTSA-N. The full InChI is InChI=1S/C23H27BrN4O5/c1-4-15(3)26-22(30)23(31)28-25-13-16-6-11-19(20(12-16)32-5-2)33-14-21(29)27-18-9-7-17(24)8-10-18/h6-13,15H,4-5,14H2,1-3H3,(H,26,30)(H,27,29)(H,28,31)/b25-13-/t15-/m1/s1.

What are the key properties of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide?

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide has a molecular weight of 519.40 g/mol, XLogP of 3.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(2R)-butan-2-yl]oxamide is sourced from PubChem (CID 126260290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).