N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide

C27H24ClIN4O7 — CID 126181546

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide (PubChem CID 126181546) has the molecular formula C27H24ClIN4O7 and a molecular weight of 678.87 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
• PubChem CID: 126181546
• Molecular Formula: C27H24ClIN4O7
• Molecular Weight: 678.87 g/mol
• Exact Mass: 678.04
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(I)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C27H24ClIN4O7/c1-2-37-23-11-17(9-19(29)25(23)38-14-24(34)32-20-6-4-3-5-18(20)28)13-31-33-27(36)26(35)30-12-16-7-8-21-22(10-16)40-15-39-21/h3-11,13H,2,12,14-15H2,1H3,(H,30,35)(H,32,34)(H,33,36)/b31-13-
• InChIKey: ZOMNJFWXKZHWRI-AAPHRLRXSA-N
• XLogP: 3.86
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	678.87
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide (CID 126181546) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide.

What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(I)c1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?

The InChIKey is ZOMNJFWXKZHWRI-AAPHRLRXSA-N. The full InChI is InChI=1S/C27H24ClIN4O7/c1-2-37-23-11-17(9-19(29)25(23)38-14-24(34)32-20-6-4-3-5-18(20)28)13-31-33-27(36)26(35)30-12-16-7-8-21-22(10-16)40-15-39-21/h3-11,13H,2,12,14-15H2,1H3,(H,30,35)(H,32,34)(H,33,36)/b31-13-.

What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide?

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide has a molecular weight of 678.87 g/mol, XLogP of 3.86, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]methylideneamino]oxamide is sourced from PubChem (CID 126181546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).