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

C26H24N4O7 — CID 126268156

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126268156) has the molecular formula C26H24N4O7 and a molecular weight of 504.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126268156
• Molecular Formula: C26H24N4O7
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.16
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: COc1cccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2)c1
• InChI: InChI=1S/C26H24N4O7/c1-34-21-4-2-3-19(12-21)29-24(31)15-35-20-8-5-17(6-9-20)14-28-30-26(33)25(32)27-13-18-7-10-22-23(11-18)37-16-36-22/h2-12,14H,13,15-16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-14-
• InChIKey: GOAFMDOJYSFKSM-MUXKCCDJSA-N
• XLogP: 2.21
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.50
LogP ≤ 5	2.21
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': '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-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126268156) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is COc1cccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2)c1.

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

The InChIKey is GOAFMDOJYSFKSM-MUXKCCDJSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-34-21-4-2-3-19(12-21)29-24(31)15-35-20-8-5-17(6-9-20)14-28-30-26(33)25(32)27-13-18-7-10-22-23(11-18)37-16-36-22/h2-12,14H,13,15-16H2,1H3,(H,27,32)(H,29,31)(H,30,33)/b28-14-.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 504.50 g/mol, XLogP of 2.21, 9 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-(3-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126268156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).