N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

C23H20IN3O4 — CID 126377996

About N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide

N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (PubChem CID 126377996) has the molecular formula C23H20IN3O4 and a molecular weight of 529.33 g/mol. Its IUPAC name is N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• PubChem CID: 126377996
• Molecular Formula: C23H20IN3O4
• Molecular Weight: 529.33 g/mol
• Exact Mass: 529.05
• IUPAC Name: N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
• SMILES: Cc1cccc(COc2ccc(/C=N/NC(=O)Cc3ccccc3[N+](=O)[O-])cc2I)c1
• InChI: InChI=1S/C23H20IN3O4/c1-16-5-4-6-18(11-16)15-31-22-10-9-17(12-20(22)24)14-25-26-23(28)13-19-7-2-3-8-21(19)27(29)30/h2-12,14H,13,15H2,1H3,(H,26,28)/b25-14+
• InChIKey: QWBYCBPWLOWVGS-AFUMVMLFSA-N
• XLogP: 4.78
• TPSA: 93.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.33
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The IUPAC name of N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide (CID 126377996) is N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide.

What is the SMILES notation for N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The canonical SMILES for N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is Cc1cccc(COc2ccc(/C=N/NC(=O)Cc3ccccc3[N+](=O)[O-])cc2I)c1.

What is the InChIKey of N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

The InChIKey is QWBYCBPWLOWVGS-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H20IN3O4/c1-16-5-4-6-18(11-16)15-31-22-10-9-17(12-20(22)24)14-25-26-23(28)13-19-7-2-3-8-21(19)27(29)30/h2-12,14H,13,15H2,1H3,(H,26,28)/b25-14+.

What are the key properties of N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide?

N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide has a molecular weight of 529.33 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide is sourced from PubChem (CID 126377996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).