N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

C27H26ClIN4O5 — CID 126161011

About N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (PubChem CID 126161011) has the molecular formula C27H26ClIN4O5 and a molecular weight of 648.89 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
• PubChem CID: 126161011
• Molecular Formula: C27H26ClIN4O5
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.06
• IUPAC Name: N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C27H26ClIN4O5/c1-15-8-9-19(12-20(15)28)31-23(34)14-38-25-21(29)10-18(11-22(25)37-4)13-30-33-27(36)26(35)32-24-16(2)6-5-7-17(24)3/h5-13H,14H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-13-
• InChIKey: OXFHMTJJGBENDH-YNFMAFFXSA-N
• XLogP: 4.98
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide (CID 126161011) is N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide.

What is the SMILES notation for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The canonical SMILES for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is COc1cc(/C=N\NC(=O)C(=O)Nc2c(C)cccc2C)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1.

What is the InChIKey of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

The InChIKey is OXFHMTJJGBENDH-YNFMAFFXSA-N. The full InChI is InChI=1S/C27H26ClIN4O5/c1-15-8-9-19(12-20(15)28)31-23(34)14-38-25-21(29)10-18(11-22(25)37-4)13-30-33-27(36)26(35)32-24-16(2)6-5-7-17(24)3/h5-13H,14H2,1-4H3,(H,31,34)(H,32,35)(H,33,36)/b30-13-.

What are the key properties of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide?

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide has a molecular weight of 648.89 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2,6-dimethylphenyl)oxamide is sourced from PubChem (CID 126161011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).