N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

C23H20BrClN2O4 — CID 126323155

About N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (PubChem CID 126323155) has the molecular formula C23H20BrClN2O4 and a molecular weight of 503.78 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
• PubChem CID: 126323155
• Molecular Formula: C23H20BrClN2O4
• Molecular Weight: 503.78 g/mol
• Exact Mass: 502.03
• IUPAC Name: N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2Cl)cc1OC
• InChI: InChI=1S/C23H20BrClN2O4/c1-29-21-9-7-15(12-22(21)30-2)23(28)27-26-13-17-11-18(24)8-10-20(17)31-14-16-5-3-4-6-19(16)25/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+
• InChIKey: NKRPPYIFICHDKJ-LGJNPRDNSA-N
• XLogP: 5.46
• TPSA: 69.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.78
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?

The IUPAC name of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide (CID 126323155) is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide.

What is the SMILES notation for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?

The canonical SMILES for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N/N=C/c2cc(Br)ccc2OCc2ccccc2Cl)cc1OC.

What is the InChIKey of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?

The InChIKey is NKRPPYIFICHDKJ-LGJNPRDNSA-N. The full InChI is InChI=1S/C23H20BrClN2O4/c1-29-21-9-7-15(12-22(21)30-2)23(28)27-26-13-17-11-18(24)8-10-20(17)31-14-16-5-3-4-6-19(16)25/h3-13H,14H2,1-2H3,(H,27,28)/b26-13+.

What are the key properties of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide?

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide has a molecular weight of 503.78 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide is sourced from PubChem (CID 126323155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).