N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide

C29H22BrN3O2 — CID 126397284

About N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide

N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide (PubChem CID 126397284) has the molecular formula C29H22BrN3O2 and a molecular weight of 524.42 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
• PubChem CID: 126397284
• Molecular Formula: C29H22BrN3O2
• Molecular Weight: 524.42 g/mol
• Exact Mass: 523.09
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
• SMILES: N#Cc1ccccc1COc1ccc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1Br
• InChI: InChI=1S/C29H22BrN3O2/c30-26-17-21(15-16-27(26)35-20-25-14-8-7-13-24(25)18-31)19-32-33-29(34)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-17,19,28H,20H2,(H,33,34)/b32-19+
• InChIKey: ROSXGWJIJMJXLG-BIZUNTBRSA-N
• XLogP: 6.18
• TPSA: 74.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.42
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide (CID 126397284) is N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide is N#Cc1ccccc1COc1ccc(/C=N/NC(=O)C(c2ccccc2)c2ccccc2)cc1Br.

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

The InChIKey is ROSXGWJIJMJXLG-BIZUNTBRSA-N. The full InChI is InChI=1S/C29H22BrN3O2/c30-26-17-21(15-16-27(26)35-20-25-14-8-7-13-24(25)18-31)19-32-33-29(34)28(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-17,19,28H,20H2,(H,33,34)/b32-19+.

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

N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide has a molecular weight of 524.42 g/mol, XLogP of 6.18, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide is sourced from PubChem (CID 126397284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).