N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

C28H29IN4O5 — CID 126173573

About N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (PubChem CID 126173573) has the molecular formula C28H29IN4O5 and a molecular weight of 628.47 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• PubChem CID: 126173573
• Molecular Formula: C28H29IN4O5
• Molecular Weight: 628.47 g/mol
• Exact Mass: 628.12
• IUPAC Name: N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)cc(I)c1OCC(=O)Nc1cc(C)cc(C)c1
• InChI: InChI=1S/C28H29IN4O5/c1-17-5-7-20(8-6-17)14-30-27(35)28(36)33-31-15-21-12-23(29)26(24(13-21)37-4)38-16-25(34)32-22-10-18(2)9-19(3)11-22/h5-13,15H,14,16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-
• InChIKey: HUUVPNQONGMIJP-BVMLUPFRSA-N
• XLogP: 4.01
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.47
LogP ≤ 5	4.01
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)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide (CID 126173573) is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C)cc2)cc(I)c1OCC(=O)Nc1cc(C)cc(C)c1.

What is the InChIKey of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

The InChIKey is HUUVPNQONGMIJP-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H29IN4O5/c1-17-5-7-20(8-6-17)14-30-27(35)28(36)33-31-15-21-12-23(29)26(24(13-21)37-4)38-16-25(34)32-22-10-18(2)9-19(3)11-22/h5-13,15H,14,16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-.

What are the key properties of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide?

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide has a molecular weight of 628.47 g/mol, XLogP of 4.01, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methylphenyl)methyl]oxamide is sourced from PubChem (CID 126173573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).