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

C27H26N4O6 — CID 126264110

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126264110) has the molecular formula C27H26N4O6 and a molecular weight of 502.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126264110
• Molecular Formula: C27H26N4O6
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.19
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: CCc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C27H26N4O6/c1-2-20-5-3-4-6-22(20)30-25(32)16-35-21-10-7-18(8-11-21)15-29-31-27(34)26(33)28-14-19-9-12-23-24(13-19)37-17-36-23/h3-13,15H,2,14,16-17H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-
• InChIKey: UWZSQVSGZVSYQP-FDVSRXAVSA-N
• XLogP: 2.76
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	2.76
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)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126264110) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is CCc1ccccc1NC(=O)COc1ccc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc1.

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

The InChIKey is UWZSQVSGZVSYQP-FDVSRXAVSA-N. The full InChI is InChI=1S/C27H26N4O6/c1-2-20-5-3-4-6-22(20)30-25(32)16-35-21-10-7-18(8-11-21)15-29-31-27(34)26(33)28-14-19-9-12-23-24(13-19)37-17-36-23/h3-13,15H,2,14,16-17H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-15-.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 502.53 g/mol, XLogP of 2.76, 9 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)-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126264110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).