2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

C22H17Br4N3O2 — CID 126370242

About 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126370242) has the molecular formula C22H17Br4N3O2 and a molecular weight of 675.01 g/mol. Its IUPAC name is 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126370242
• Molecular Formula: C22H17Br4N3O2
• Molecular Weight: 675.01 g/mol
• Exact Mass: 670.81
• IUPAC Name: 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CNc1ccc(Br)cc1)N/N=C\c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1
• InChI: InChI=1S/C22H17Br4N3O2/c23-16-3-1-14(2-4-16)13-31-22-19(25)9-15(10-20(22)26)11-28-29-21(30)12-27-18-7-5-17(24)6-8-18/h1-11,27H,12-13H2,(H,29,30)/b28-11-
• InChIKey: XZHOJJPUWMRETM-FXMZOFOKSA-N
• XLogP: 6.88
• TPSA: 62.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.01
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	2
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 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126370242) is 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1ccc(Br)cc1)N/N=C\c1cc(Br)c(OCc2ccc(Br)cc2)c(Br)c1.

What is the InChIKey of 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is XZHOJJPUWMRETM-FXMZOFOKSA-N. The full InChI is InChI=1S/C22H17Br4N3O2/c23-16-3-1-14(2-4-16)13-31-22-19(25)9-15(10-20(22)26)11-28-29-21(30)12-27-18-7-5-17(24)6-8-18/h1-11,27H,12-13H2,(H,29,30)/b28-11-.

What are the key properties of 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 675.01 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromoanilino)-N-[(Z)-[3,5-dibromo-4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126370242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).