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

C29H29IN4O6 — CID 126157653

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

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (PubChem CID 126157653) has the molecular formula C29H29IN4O6 and a molecular weight of 656.48 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• PubChem CID: 126157653
• Molecular Formula: C29H29IN4O6
• Molecular Weight: 656.48 g/mol
• Exact Mass: 656.11
• IUPAC Name: N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide
• SMILES: C=CCOc1ccc(NC(=O)C(=O)N/N=C\c2cc(I)c(OCC(=O)Nc3cc(C)cc(C)c3)c(OC)c2)cc1
• InChI: InChI=1S/C29H29IN4O6/c1-5-10-39-23-8-6-21(7-9-23)33-28(36)29(37)34-31-16-20-14-24(30)27(25(15-20)38-4)40-17-26(35)32-22-12-18(2)11-19(3)13-22/h5-9,11-16H,1,10,17H2,2-4H3,(H,32,35)(H,33,36)(H,34,37)/b31-16-
• InChIKey: GIUVMLKUNJDHPJ-ACXHZZMFSA-N
• XLogP: 4.59
• 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	656.48
LogP ≤ 5	4.59
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': 'isolated_alkene', '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-prop-2-enoxyphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide (CID 126157653) is N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide is C=CCOc1ccc(NC(=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-prop-2-enoxyphenyl)oxamide?

The InChIKey is GIUVMLKUNJDHPJ-ACXHZZMFSA-N. The full InChI is InChI=1S/C29H29IN4O6/c1-5-10-39-23-8-6-21(7-9-23)33-28(36)29(37)34-31-16-20-14-24(30)27(25(15-20)38-4)40-17-26(35)32-22-12-18(2)11-19(3)13-22/h5-9,11-16H,1,10,17H2,2-4H3,(H,32,35)(H,33,36)(H,34,37)/b31-16-.

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

N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(4-prop-2-enoxyphenyl)oxamide has a molecular weight of 656.48 g/mol, XLogP of 4.59, 11 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-prop-2-enoxyphenyl)oxamide is sourced from PubChem (CID 126157653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).