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

C29H30ClIN4O5 — CID 126163756

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

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (PubChem CID 126163756) has the molecular formula C29H30ClIN4O5 and a molecular weight of 676.94 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

Molecular Properties

• Compound Name: N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• PubChem CID: 126163756
• Molecular Formula: C29H30ClIN4O5
• Molecular Weight: 676.94 g/mol
• Exact Mass: 676.09
• IUPAC Name: N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide
• SMILES: COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)cc(I)c1OCC(=O)Nc1ccc(C)c(Cl)c1
• InChI: InChI=1S/C29H30ClIN4O5/c1-17(2)21-8-6-19(7-9-21)14-32-28(37)29(38)35-33-15-20-11-24(31)27(25(12-20)39-4)40-16-26(36)34-22-10-5-18(3)23(30)13-22/h5-13,15,17H,14,16H2,1-4H3,(H,32,37)(H,34,36)(H,35,38)/b33-15-
• InChIKey: JGHWYUAFRTULBP-UHIZKJEFSA-N
• XLogP: 5.17
• TPSA: 118.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.94
LogP ≤ 5	5.17
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-[(4-propan-2-ylphenyl)methyl]oxamide?

The IUPAC name of N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide (CID 126163756) is N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide.

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

The canonical SMILES for N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide is COc1cc(/C=N\NC(=O)C(=O)NCc2ccc(C(C)C)cc2)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-[(4-propan-2-ylphenyl)methyl]oxamide?

The InChIKey is JGHWYUAFRTULBP-UHIZKJEFSA-N. The full InChI is InChI=1S/C29H30ClIN4O5/c1-17(2)21-8-6-19(7-9-21)14-32-28(37)29(38)35-33-15-20-11-24(31)27(25(12-20)39-4)40-16-26(36)34-22-10-5-18(3)23(30)13-22/h5-13,15,17H,14,16H2,1-4H3,(H,32,37)(H,34,36)(H,35,38)/b33-15-.

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

N'-[(Z)-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-N-[(4-propan-2-ylphenyl)methyl]oxamide has a molecular weight of 676.94 g/mol, XLogP of 5.17, 10 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-[(4-propan-2-ylphenyl)methyl]oxamide is sourced from PubChem (CID 126163756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).