N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

C26H33IN4O6 — CID 126156653

About N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide

N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (PubChem CID 126156653) has the molecular formula C26H33IN4O6 and a molecular weight of 624.48 g/mol. Its IUPAC name is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• PubChem CID: 126156653
• Molecular Formula: C26H33IN4O6
• Molecular Weight: 624.48 g/mol
• Exact Mass: 624.14
• IUPAC Name: N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(I)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C26H33IN4O6/c1-5-35-22-14-19(15-29-31-26(34)25(33)28-11-6-12-36-17(2)3)13-21(27)24(22)37-16-23(32)30-20-9-7-18(4)8-10-20/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-
• InChIKey: BJTJJMNDXBHQII-FDVSRXAVSA-N
• XLogP: 3.40
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.48
LogP ≤ 5	3.40
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)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide?

The IUPAC name of N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide (CID 126156653) is N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCCCOC(C)C)cc(I)c1OCC(=O)Nc1ccc(C)cc1.

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

The InChIKey is BJTJJMNDXBHQII-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H33IN4O6/c1-5-35-22-14-19(15-29-31-26(34)25(33)28-11-6-12-36-17(2)3)13-21(27)24(22)37-16-23(32)30-20-9-7-18(4)8-10-20/h7-10,13-15,17H,5-6,11-12,16H2,1-4H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-.

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

N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide has a molecular weight of 624.48 g/mol, XLogP of 3.40, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[3-ethoxy-5-iodo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(3-propan-2-yloxypropyl)oxamide is sourced from PubChem (CID 126156653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).