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

C28H29IN4O6 — CID 126180909

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

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 126180909) has the molecular formula C28H29IN4O6 and a molecular weight of 644.47 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• PubChem CID: 126180909
• Molecular Formula: C28H29IN4O6
• Molecular Weight: 644.47 g/mol
• Exact Mass: 644.11
• IUPAC Name: N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide
• SMILES: COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3cc(C)cc(C)c3)c(OC)c2)cc1
• InChI: InChI=1S/C28H29IN4O6/c1-17-9-18(2)11-21(10-17)32-25(34)16-39-26-23(29)12-20(13-24(26)38-4)15-31-33-28(36)27(35)30-14-19-5-7-22(37-3)8-6-19/h5-13,15H,14,16H2,1-4H3,(H,30,35)(H,32,34)(H,33,36)/b31-15-
• InChIKey: VYCYRZBDSZHMHU-BVMLUPFRSA-N
• XLogP: 3.71
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.47
LogP ≤ 5	3.71
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)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide (CID 126180909) is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CNC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3cc(C)cc(C)c3)c(OC)c2)cc1.

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

The InChIKey is VYCYRZBDSZHMHU-BVMLUPFRSA-N. The full InChI is InChI=1S/C28H29IN4O6/c1-17-9-18(2)11-21(10-17)32-25(34)16-39-26-23(29)12-20(13-24(26)38-4)15-31-33-28(36)27(35)30-14-19-5-7-22(37-3)8-6-19/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-methoxyphenyl)methyl]oxamide?

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 644.47 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 7 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-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 126180909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).