N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C32H37IN4O5 — CID 126158577

About N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126158577) has the molecular formula C32H37IN4O5 and a molecular weight of 684.57 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126158577
• Molecular Formula: C32H37IN4O5
• Molecular Weight: 684.57 g/mol
• Exact Mass: 684.18
• IUPAC Name: N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(I)c1OCC(=O)Nc1c(C)cc(C)cc1C
• InChI: InChI=1S/C32H37IN4O5/c1-7-41-27-15-24(17-35-37-32(40)31(39)34-16-23-8-10-25(11-9-23)19(2)3)14-26(33)30(27)42-18-28(38)36-29-21(5)12-20(4)13-22(29)6/h8-15,17,19H,7,16,18H2,1-6H3,(H,34,39)(H,36,38)(H,37,40)/b35-17-
• InChIKey: ARYTYJZXVKUCPM-QMRORBIVSA-N
• XLogP: 5.52
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.57
LogP ≤ 5	5.52
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126158577) is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(I)c1OCC(=O)Nc1c(C)cc(C)cc1C.

What is the InChIKey of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The InChIKey is ARYTYJZXVKUCPM-QMRORBIVSA-N. The full InChI is InChI=1S/C32H37IN4O5/c1-7-41-27-15-24(17-35-37-32(40)31(39)34-16-23-8-10-25(11-9-23)19(2)3)14-26(33)30(27)42-18-28(38)36-29-21(5)12-20(4)13-22(29)6/h8-15,17,19H,7,16,18H2,1-6H3,(H,34,39)(H,36,38)(H,37,40)/b35-17-.

What are the key properties of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 684.57 g/mol, XLogP of 5.52, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126158577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).