N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide

C26H25BrClN3O4 — CID 3643750

About N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide

N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide (PubChem CID 3643750) has the molecular formula C26H25BrClN3O4 and a molecular weight of 558.86 g/mol. Its IUPAC name is N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
• PubChem CID: 3643750
• Molecular Formula: C26H25BrClN3O4
• Molecular Weight: 558.86 g/mol
• Exact Mass: 557.07
• IUPAC Name: N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide
• SMILES: CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C26H25BrClN3O4/c1-3-34-23-13-19(12-20(27)26(23)35-16-18-10-8-17(2)9-11-18)15-29-31-25(33)14-24(32)30-22-7-5-4-6-21(22)28/h4-13,15H,3,14,16H2,1-2H3,(H,30,32)(H,31,33)
• InChIKey: XJTQGFOIPZOHBR-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.86
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?

The IUPAC name of N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide (CID 3643750) is N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide.

What is the SMILES notation for N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?

The canonical SMILES for N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?

The InChIKey is XJTQGFOIPZOHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClN3O4/c1-3-34-23-13-19(12-20(27)26(23)35-16-18-10-8-17(2)9-11-18)15-29-31-25(33)14-24(32)30-22-7-5-4-6-21(22)28/h4-13,15H,3,14,16H2,1-2H3,(H,30,32)(H,31,33).

What are the key properties of N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide?

N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide has a molecular weight of 558.86 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-chlorophenyl)propanediamide is sourced from PubChem (CID 3643750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).