N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

C29H31IN4O6 — CID 126163332

About N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide

N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126163332) has the molecular formula C29H31IN4O6 and a molecular weight of 658.49 g/mol. Its IUPAC name is N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126163332
• Molecular Formula: C29H31IN4O6
• Molecular Weight: 658.49 g/mol
• Exact Mass: 658.13
• IUPAC Name: N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: COc1ccc(NC(=O)COc2c(I)cc(/C=N\NC(=O)C(=O)NCc3ccc(C(C)C)cc3)cc2OC)cc1
• InChI: InChI=1S/C29H31IN4O6/c1-18(2)21-7-5-19(6-8-21)15-31-28(36)29(37)34-32-16-20-13-24(30)27(25(14-20)39-4)40-17-26(35)33-22-9-11-23(38-3)12-10-22/h5-14,16,18H,15,17H2,1-4H3,(H,31,36)(H,33,35)(H,34,37)/b32-16-
• InChIKey: UNFKFWLJKHFBGN-ZMGVVAQMSA-N
• XLogP: 4.22
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.49
LogP ≤ 5	4.22
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': '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-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126163332) is N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is COc1ccc(NC(=O)COc2c(I)cc(/C=N\NC(=O)C(=O)NCc3ccc(C(C)C)cc3)cc2OC)cc1.

What is the InChIKey of N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

The InChIKey is UNFKFWLJKHFBGN-ZMGVVAQMSA-N. The full InChI is InChI=1S/C29H31IN4O6/c1-18(2)21-7-5-19(6-8-21)15-31-28(36)29(37)34-32-16-20-13-24(30)27(25(14-20)39-4)40-17-26(35)33-22-9-11-23(38-3)12-10-22/h5-14,16,18H,15,17H2,1-4H3,(H,31,36)(H,33,35)(H,34,37)/b32-16-.

What are the key properties of N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide?

N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 658.49 g/mol, XLogP of 4.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-iodo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126163332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).