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

C27H27BrN4O5 — CID 126179827

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

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (PubChem CID 126179827) has the molecular formula C27H27BrN4O5 and a molecular weight of 567.44 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
• PubChem CID: 126179827
• Molecular Formula: C27H27BrN4O5
• Molecular Weight: 567.44 g/mol
• Exact Mass: 566.12
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)ccc1OCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C27H27BrN4O5/c1-3-19-7-5-6-8-22(19)31-26(34)27(35)32-29-16-18-9-14-23(24(15-18)36-4-2)37-17-25(33)30-21-12-10-20(28)11-13-21/h5-16H,3-4,17H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-
• InChIKey: JRKFEBLKPPACRG-MWLSYYOVSA-N
• XLogP: 4.52
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.44
LogP ≤ 5	4.52
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-(2-ethylphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (CID 126179827) is N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)Nc2ccccc2CC)ccc1OCC(=O)Nc1ccc(Br)cc1.

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

The InChIKey is JRKFEBLKPPACRG-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H27BrN4O5/c1-3-19-7-5-6-8-22(19)31-26(34)27(35)32-29-16-18-9-14-23(24(15-18)36-4-2)37-17-25(33)30-21-12-10-20(28)11-13-21/h5-16H,3-4,17H2,1-2H3,(H,30,33)(H,31,34)(H,32,35)/b29-16-.

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

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide has a molecular weight of 567.44 g/mol, XLogP of 4.52, 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-(2-ethylphenyl)oxamide is sourced from PubChem (CID 126179827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).