N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide

C25H20Cl2N4O6 — CID 126181739

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126181739) has the molecular formula C25H20Cl2N4O6 and a molecular weight of 543.36 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126181739
• Molecular Formula: C25H20Cl2N4O6
• Molecular Weight: 543.36 g/mol
• Exact Mass: 542.08
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: O=C(COc1cccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H20Cl2N4O6/c26-19-6-5-17(10-20(19)27)30-23(32)13-35-18-3-1-2-15(8-18)12-29-31-25(34)24(33)28-11-16-4-7-21-22(9-16)37-14-36-21/h1-10,12H,11,13-14H2,(H,28,33)(H,30,32)(H,31,34)/b29-12-
• InChIKey: RNSXCRIOOHNHDN-ULPWCQAASA-N
• XLogP: 3.51
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.36
LogP ≤ 5	3.51
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126181739) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is O=C(COc1cccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)c1)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is RNSXCRIOOHNHDN-ULPWCQAASA-N. The full InChI is InChI=1S/C25H20Cl2N4O6/c26-19-6-5-17(10-20(19)27)30-23(32)13-35-18-3-1-2-15(8-18)12-29-31-25(34)24(33)28-11-16-4-7-21-22(9-16)37-14-36-21/h1-10,12H,11,13-14H2,(H,28,33)(H,30,32)(H,31,34)/b29-12-.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 543.36 g/mol, XLogP of 3.51, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-[2-(3,4-dichloroanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126181739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).