N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

C24H26ClIN4O6 — CID 126161658

About N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide

N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (PubChem CID 126161658) has the molecular formula C24H26ClIN4O6 and a molecular weight of 628.85 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• PubChem CID: 126161658
• Molecular Formula: C24H26ClIN4O6
• Molecular Weight: 628.85 g/mol
• Exact Mass: 628.06
• IUPAC Name: N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1OCC(=O)Nc1cccc(Cl)c1C
• InChI: InChI=1S/C24H26ClIN4O6/c1-14-17(25)6-3-7-19(14)29-21(31)13-36-22-18(26)9-15(10-20(22)34-2)11-28-30-24(33)23(32)27-12-16-5-4-8-35-16/h3,6-7,9-11,16H,4-5,8,12-13H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-11-/t16-/m0/s1
• InChIKey: QYHXYCGIRBHOEA-LYOMPVDNSA-N
• XLogP: 3.02
• TPSA: 127.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.85
LogP ≤ 5	3.02
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide (CID 126161658) is N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NC[C@@H]2CCCO2)cc(I)c1OCC(=O)Nc1cccc(Cl)c1C.

What is the InChIKey of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

The InChIKey is QYHXYCGIRBHOEA-LYOMPVDNSA-N. The full InChI is InChI=1S/C24H26ClIN4O6/c1-14-17(25)6-3-7-19(14)29-21(31)13-36-22-18(26)9-15(10-20(22)34-2)11-28-30-24(33)23(32)27-12-16-5-4-8-35-16/h3,6-7,9-11,16H,4-5,8,12-13H2,1-2H3,(H,27,32)(H,29,31)(H,30,33)/b28-11-/t16-/m0/s1.

What are the key properties of N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide?

N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide has a molecular weight of 628.85 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[[(2S)-oxolan-2-yl]methyl]oxamide is sourced from PubChem (CID 126161658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).