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

C26H23ClN4O6 — CID 126266312

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (PubChem CID 126266312) has the molecular formula C26H23ClN4O6 and a molecular weight of 522.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• PubChem CID: 126266312
• Molecular Formula: C26H23ClN4O6
• Molecular Weight: 522.95 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
• SMILES: Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2Cl)cc1
• InChI: InChI=1S/C26H23ClN4O6/c1-16-2-6-19(7-3-16)30-24(32)14-35-21-8-4-17(10-20(21)27)13-29-31-26(34)25(33)28-12-18-5-9-22-23(11-18)37-15-36-22/h2-11,13H,12,14-15H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-13-
• InChIKey: LKGLBUHRWNSHLK-DBFSUHOCSA-N
• XLogP: 3.16
• 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	522.95
LogP ≤ 5	3.16
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-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide (CID 126266312) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is Cc1ccc(NC(=O)COc2ccc(/C=N\NC(=O)C(=O)NCc3ccc4c(c3)OCO4)cc2Cl)cc1.

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

The InChIKey is LKGLBUHRWNSHLK-DBFSUHOCSA-N. The full InChI is InChI=1S/C26H23ClN4O6/c1-16-2-6-19(7-3-16)30-24(32)14-35-21-8-4-17(10-20(21)27)13-29-31-26(34)25(33)28-12-18-5-9-22-23(11-18)37-15-36-22/h2-11,13H,12,14-15H2,1H3,(H,28,33)(H,30,32)(H,31,34)/b29-13-.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[3-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide has a molecular weight of 522.95 g/mol, XLogP of 3.16, 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-chloro-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide is sourced from PubChem (CID 126266312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).