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

C27H25BrN4O7 — CID 126175719

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide (PubChem CID 126175719) has the molecular formula C27H25BrN4O7 and a molecular weight of 597.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
• PubChem CID: 126175719
• Molecular Formula: C27H25BrN4O7
• Molecular Weight: 597.42 g/mol
• Exact Mass: 596.09
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
• SMILES: CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(Br)cc1
• InChI: InChI=1S/C27H25BrN4O7/c1-2-36-23-12-18(4-9-21(23)37-15-25(33)31-20-7-5-19(28)6-8-20)14-30-32-27(35)26(34)29-13-17-3-10-22-24(11-17)39-16-38-22/h3-12,14H,2,13,15-16H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-14-
• InChIKey: QVBROIVWRBQYLB-CPDSRJINSA-N
• XLogP: 3.36
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	3.36
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-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide (CID 126175719) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide is CCOc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)ccc1OCC(=O)Nc1ccc(Br)cc1.

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

The InChIKey is QVBROIVWRBQYLB-CPDSRJINSA-N. The full InChI is InChI=1S/C27H25BrN4O7/c1-2-36-23-12-18(4-9-21(23)37-15-25(33)31-20-7-5-19(28)6-8-20)14-30-32-27(35)26(34)29-13-17-3-10-22-24(11-17)39-16-38-22/h3-12,14H,2,13,15-16H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-14-.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide has a molecular weight of 597.42 g/mol, XLogP of 3.36, 10 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-(4-bromoanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126175719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).