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

C28H30BrN3O4 — CID 5227319

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

N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (PubChem CID 5227319) has the molecular formula C28H30BrN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
• PubChem CID: 5227319
• Molecular Formula: C28H30BrN3O4
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.14
• IUPAC Name: N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide
• SMILES: CCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C28H30BrN3O4/c1-5-35-25-14-22(13-24(29)28(25)36-17-21-9-6-18(2)7-10-21)16-30-32-27(34)15-26(33)31-23-11-8-19(3)20(4)12-23/h6-14,16H,5,15,17H2,1-4H3,(H,31,33)(H,32,34)
• InChIKey: ACQSHLHZNIJIGP-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	5.83
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-(3,4-dimethylphenyl)propanediamide?

The IUPAC name of N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide (CID 5227319) is N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide.

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

The canonical SMILES for N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide is CCOc1cc(C=NNC(=O)CC(=O)Nc2ccc(C)c(C)c2)cc(Br)c1OCc1ccc(C)cc1.

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

The InChIKey is ACQSHLHZNIJIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O4/c1-5-35-25-14-22(13-24(29)28(25)36-17-21-9-6-18(2)7-10-21)16-30-32-27(34)15-26(33)31-23-11-8-19(3)20(4)12-23/h6-14,16H,5,15,17H2,1-4H3,(H,31,33)(H,32,34).

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

N'-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(3,4-dimethylphenyl)propanediamide has a molecular weight of 552.47 g/mol, XLogP of 5.83, 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-(3,4-dimethylphenyl)propanediamide is sourced from PubChem (CID 5227319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).