N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

C28H28Br2N4O6 — CID 126165761

About N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide

N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (PubChem CID 126165761) has the molecular formula C28H28Br2N4O6 and a molecular weight of 676.36 g/mol. Its IUPAC name is N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• PubChem CID: 126165761
• Molecular Formula: C28H28Br2N4O6
• Molecular Weight: 676.36 g/mol
• Exact Mass: 674.04
• IUPAC Name: N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
• SMILES: CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccc(Br)c(C)c3)c(OC)c2)cc1
• InChI: InChI=1S/C28H28Br2N4O6/c1-4-11-39-21-8-5-19(6-9-21)33-27(36)28(37)34-31-15-18-13-23(30)26(24(14-18)38-3)40-16-25(35)32-20-7-10-22(29)17(2)12-20/h5-10,12-15H,4,11,16H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b31-15-
• InChIKey: MQQBNWJJHBHVLT-BVMLUPFRSA-N
• XLogP: 5.42
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.36
LogP ≤ 5	5.42
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)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide (CID 126165761) is N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is CCCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(Br)c(OCC(=O)Nc3ccc(Br)c(C)c3)c(OC)c2)cc1.

What is the InChIKey of N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

The InChIKey is MQQBNWJJHBHVLT-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H28Br2N4O6/c1-4-11-39-21-8-5-19(6-9-21)33-27(36)28(37)34-31-15-18-13-23(30)26(24(14-18)38-3)40-16-25(35)32-20-7-10-22(29)17(2)12-20/h5-10,12-15H,4,11,16H2,1-3H3,(H,32,35)(H,33,36)(H,34,37)/b31-15-.

What are the key properties of N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide?

N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide has a molecular weight of 676.36 g/mol, XLogP of 5.42, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-bromo-4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide is sourced from PubChem (CID 126165761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).