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

C27H26N4O8 — CID 126163933

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126163933) has the molecular formula C27H26N4O8 and a molecular weight of 534.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126163933
• Molecular Formula: C27H26N4O8
• Molecular Weight: 534.53 g/mol
• Exact Mass: 534.18
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: COc1cccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2OC)c1
• InChI: InChI=1S/C27H26N4O8/c1-35-20-5-3-4-19(12-20)30-25(32)15-37-21-8-7-18(10-23(21)36-2)14-29-31-27(34)26(33)28-13-17-6-9-22-24(11-17)39-16-38-22/h3-12,14H,13,15-16H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-
• InChIKey: WBRHOXVWYLZHOF-NUJZUDFISA-N
• XLogP: 2.22
• TPSA: 145.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.53
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126163933) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is COc1cccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2OC)c1.

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

The InChIKey is WBRHOXVWYLZHOF-NUJZUDFISA-N. The full InChI is InChI=1S/C27H26N4O8/c1-35-20-5-3-4-19(12-20)30-25(32)15-37-21-8-7-18(10-23(21)36-2)14-29-31-27(34)26(33)28-13-17-6-9-22-24(11-17)39-16-38-22/h3-12,14H,13,15-16H2,1-2H3,(H,28,33)(H,30,32)(H,31,34)/b29-14-.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 534.53 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-methoxy-4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126163933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).