2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

C23H18Br2ClN3O4 — CID 126155573

About 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (PubChem CID 126155573) has the molecular formula C23H18Br2ClN3O4 and a molecular weight of 595.68 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• PubChem CID: 126155573
• Molecular Formula: C23H18Br2ClN3O4
• Molecular Weight: 595.68 g/mol
• Exact Mass: 592.94
• IUPAC Name: 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide
• SMILES: O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1
• InChI: InChI=1S/C23H18Br2ClN3O4/c24-18-7-15(8-19(25)23(18)31-12-14-1-3-16(26)4-2-14)10-28-29-22(30)11-27-17-5-6-20-21(9-17)33-13-32-20/h1-10,27H,11-13H2,(H,29,30)/b28-10-
• InChIKey: AQDDWKJFHXXNGE-LGUSAWBASA-N
• XLogP: 5.73
• TPSA: 81.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.68
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The IUPAC name of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide (CID 126155573) is 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is O=C(CNc1ccc2c(c1)OCO2)N/N=C\c1cc(Br)c(OCc2ccc(Cl)cc2)c(Br)c1.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

The InChIKey is AQDDWKJFHXXNGE-LGUSAWBASA-N. The full InChI is InChI=1S/C23H18Br2ClN3O4/c24-18-7-15(8-19(25)23(18)31-12-14-1-3-16(26)4-2-14)10-28-29-22(30)11-27-17-5-6-20-21(9-17)33-13-32-20/h1-10,27H,11-13H2,(H,29,30)/b28-10-.

What are the key properties of 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide?

2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide has a molecular weight of 595.68 g/mol, XLogP of 5.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylamino)-N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]acetamide is sourced from PubChem (CID 126155573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).