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

C30H33BrN4O5 — CID 126170241

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

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126170241) has the molecular formula C30H33BrN4O5 and a molecular weight of 609.52 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126170241
• Molecular Formula: C30H33BrN4O5
• Molecular Weight: 609.52 g/mol
• Exact Mass: 608.16
• IUPAC Name: N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1
• InChI: InChI=1S/C30H33BrN4O5/c1-5-39-27-15-22(8-13-26(27)40-18-28(36)34-24-11-12-25(31)20(4)14-24)17-33-35-30(38)29(37)32-16-21-6-9-23(10-7-21)19(2)3/h6-15,17,19H,5,16,18H2,1-4H3,(H,32,37)(H,34,36)(H,35,38)/b33-17-
• InChIKey: AILOGPUTSZXYHM-FZPRHHONSA-N
• XLogP: 5.06
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.52
LogP ≤ 5	5.06
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-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126170241) is N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)ccc1OCC(=O)Nc1ccc(Br)c(C)c1.

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

The InChIKey is AILOGPUTSZXYHM-FZPRHHONSA-N. The full InChI is InChI=1S/C30H33BrN4O5/c1-5-39-27-15-22(8-13-26(27)40-18-28(36)34-24-11-12-25(31)20(4)14-24)17-33-35-30(38)29(37)32-16-21-6-9-23(10-7-21)19(2)3/h6-15,17,19H,5,16,18H2,1-4H3,(H,32,37)(H,34,36)(H,35,38)/b33-17-.

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

N'-[(Z)-[4-[2-(4-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 609.52 g/mol, XLogP of 5.06, 11 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-bromo-3-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126170241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).