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

C26H33IN4O6 — CID 126165535

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

N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 126165535) has the molecular formula C26H33IN4O6 and a molecular weight of 624.48 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• PubChem CID: 126165535
• Molecular Formula: C26H33IN4O6
• Molecular Weight: 624.48 g/mol
• Exact Mass: 624.14
• IUPAC Name: N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(I)c1OCC(=O)Nc1cccc(C)c1C
• InChI: InChI=1S/C26H33IN4O6/c1-16(2)36-11-7-10-28-25(33)26(34)31-29-14-19-12-20(27)24(22(13-19)35-5)37-15-23(32)30-21-9-6-8-17(3)18(21)4/h6,8-9,12-14,16H,7,10-11,15H2,1-5H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-
• InChIKey: ZURSCPBKTMOWQG-NUJZUDFISA-N
• XLogP: 3.32
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.48
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (CID 126165535) is N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(I)c1OCC(=O)Nc1cccc(C)c1C.

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

The InChIKey is ZURSCPBKTMOWQG-NUJZUDFISA-N. The full InChI is InChI=1S/C26H33IN4O6/c1-16(2)36-11-7-10-28-25(33)26(34)31-29-14-19-12-20(27)24(22(13-19)35-5)37-15-23(32)30-21-9-6-8-17(3)18(21)4/h6,8-9,12-14,16H,7,10-11,15H2,1-5H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-.

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

N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 624.48 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 126165535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).