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

C27H26ClIN4O5 — CID 126163990

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

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (PubChem CID 126163990) 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-ethylphenyl)oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide
• PubChem CID: 126163990
• 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-ethylphenyl)oxamide
• SMILES: CCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccc(C)c(Cl)c2)c(OC)c1
• InChI: InChI=1S/C27H26ClIN4O5/c1-4-18-7-5-6-8-22(18)32-26(35)27(36)33-30-14-17-11-21(29)25(23(12-17)37-3)38-15-24(34)31-19-10-9-16(2)20(28)13-19/h5-14H,4,15H2,1-3H3,(H,31,34)(H,32,35)(H,33,36)/b30-14-
• InChIKey: NGSKPKFJAXDLFZ-CPDSRJINSA-N
• XLogP: 4.93
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	4.93
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-ethylphenyl)oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide (CID 126163990) is N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide is CCc1ccccc1NC(=O)C(=O)N/N=C\c1cc(I)c(OCC(=O)Nc2ccc(C)c(Cl)c2)c(OC)c1.

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

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

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

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-(2-ethylphenyl)oxamide has a molecular weight of 648.89 g/mol, XLogP of 4.93, 9 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-ethylphenyl)oxamide is sourced from PubChem (CID 126163990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).