N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide

C28H26BrN3O3 — CID 4531568

About N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide

N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide (PubChem CID 4531568) has the molecular formula C28H26BrN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide.

Molecular Properties

• Compound Name: N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
• PubChem CID: 4531568
• Molecular Formula: C28H26BrN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.12
• IUPAC Name: N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide
• SMILES: CCOc1cc(C=NNC(=O)c2ccc(-n3cccc3)cc2)cc(Br)c1OCc1cccc(C)c1
• InChI: InChI=1S/C28H26BrN3O3/c1-3-34-26-17-22(16-25(29)27(26)35-19-21-8-6-7-20(2)15-21)18-30-31-28(33)23-9-11-24(12-10-23)32-13-4-5-14-32/h4-18H,3,19H2,1-2H3,(H,31,33)
• InChIKey: KWAXDLISBYKLQD-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 64.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	6.29
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-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?

The IUPAC name of N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide (CID 4531568) is N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide.

What is the SMILES notation for N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?

The canonical SMILES for N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide is CCOc1cc(C=NNC(=O)c2ccc(-n3cccc3)cc2)cc(Br)c1OCc1cccc(C)c1.

What is the InChIKey of N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?

The InChIKey is KWAXDLISBYKLQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26BrN3O3/c1-3-34-26-17-22(16-25(29)27(26)35-19-21-8-6-7-20(2)15-21)18-30-31-28(33)23-9-11-24(12-10-23)32-13-4-5-14-32/h4-18H,3,19H2,1-2H3,(H,31,33).

What are the key properties of N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide?

N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide has a molecular weight of 532.44 g/mol, XLogP of 6.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-5-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-4-pyrrol-1-ylbenzamide is sourced from PubChem (CID 4531568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).