N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide

C26H22ClIN4O7 — CID 126161926

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide (PubChem CID 126161926) has the molecular formula C26H22ClIN4O7 and a molecular weight of 664.84 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide.

Molecular Properties

• Compound Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
• PubChem CID: 126161926
• Molecular Formula: C26H22ClIN4O7
• Molecular Weight: 664.84 g/mol
• Exact Mass: 664.02
• IUPAC Name: N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(I)c1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C26H22ClIN4O7/c1-36-22-10-16(8-18(28)24(22)37-13-23(33)31-19-5-3-2-4-17(19)27)12-30-32-26(35)25(34)29-11-15-6-7-20-21(9-15)39-14-38-20/h2-10,12H,11,13-14H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-12-
• InChIKey: QQSFAALDVBXSIX-FTCYSYDXSA-N
• XLogP: 3.47
• TPSA: 136.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	664.84
LogP ≤ 5	3.47
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': 'iodine', '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-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide?

The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide (CID 126161926) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide.

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

The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccc3c(c2)OCO3)cc(I)c1OCC(=O)Nc1ccccc1Cl.

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

The InChIKey is QQSFAALDVBXSIX-FTCYSYDXSA-N. The full InChI is InChI=1S/C26H22ClIN4O7/c1-36-22-10-16(8-18(28)24(22)37-13-23(33)31-19-5-3-2-4-17(19)27)12-30-32-26(35)25(34)29-11-15-6-7-20-21(9-15)39-14-38-20/h2-10,12H,11,13-14H2,1H3,(H,29,34)(H,31,33)(H,32,35)/b30-12-.

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

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide has a molecular weight of 664.84 g/mol, XLogP of 3.47, 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-(2-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]oxamide is sourced from PubChem (CID 126161926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).