N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

C24H21IN4O6 — CID 126261536

About N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide

N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (PubChem CID 126261536) has the molecular formula C24H21IN4O6 and a molecular weight of 588.36 g/mol. Its IUPAC name is N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
• PubChem CID: 126261536
• Molecular Formula: C24H21IN4O6
• Molecular Weight: 588.36 g/mol
• Exact Mass: 588.05
• IUPAC Name: N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide
• SMILES: COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1cccc(C)c1
• InChI: InChI=1S/C24H21IN4O6/c1-15-5-3-7-18(9-15)27-22(30)14-35-23-20(25)10-16(11-21(23)34-2)13-26-28-24(31)17-6-4-8-19(12-17)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+
• InChIKey: JTEVJIBELKZYMJ-LGJNPRDNSA-N
• XLogP: 4.30
• TPSA: 132.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.36
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

The IUPAC name of N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide (CID 126261536) is N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide.

What is the SMILES notation for N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

The canonical SMILES for N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is COc1cc(/C=N/NC(=O)c2cccc([N+](=O)[O-])c2)cc(I)c1OCC(=O)Nc1cccc(C)c1.

What is the InChIKey of N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

The InChIKey is JTEVJIBELKZYMJ-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H21IN4O6/c1-15-5-3-7-18(9-15)27-22(30)14-35-23-20(25)10-16(11-21(23)34-2)13-26-28-24(31)17-6-4-8-19(12-17)29(32)33/h3-13H,14H2,1-2H3,(H,27,30)(H,28,31)/b26-13+.

What are the key properties of N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide?

N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide has a molecular weight of 588.36 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-iodo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 126261536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).