N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

C27H27BrN4O6 — CID 126161848

About N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide

N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (PubChem CID 126161848) has the molecular formula C27H27BrN4O6 and a molecular weight of 583.44 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
• PubChem CID: 126161848
• Molecular Formula: C27H27BrN4O6
• Molecular Weight: 583.44 g/mol
• Exact Mass: 582.11
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(Br)cc1C
• InChI: InChI=1S/C27H27BrN4O6/c1-4-37-24-14-18(15-29-32-27(35)26(34)30-20-7-9-21(36-3)10-8-20)5-12-23(24)38-16-25(33)31-22-11-6-19(28)13-17(22)2/h5-15H,4,16H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-15-
• InChIKey: JFAHUBCSVSFWRG-FDVSRXAVSA-N
• XLogP: 4.27
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	4.27
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)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide (CID 126161848) is N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(Br)cc1C.

What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

The InChIKey is JFAHUBCSVSFWRG-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H27BrN4O6/c1-4-37-24-14-18(15-29-32-27(35)26(34)30-20-7-9-21(36-3)10-8-20)5-12-23(24)38-16-25(33)31-22-11-6-19(28)13-17(22)2/h5-15H,4,16H2,1-3H3,(H,30,34)(H,31,33)(H,32,35)/b29-15-.

What are the key properties of N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide?

N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide has a molecular weight of 583.44 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide is sourced from PubChem (CID 126161848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).