N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide

C25H23Br2Cl2N3O4 — CID 126002961

About N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide

N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide (PubChem CID 126002961) has the molecular formula C25H23Br2Cl2N3O4 and a molecular weight of 660.19 g/mol. Its IUPAC name is N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide
• PubChem CID: 126002961
• Molecular Formula: C25H23Br2Cl2N3O4
• Molecular Weight: 660.19 g/mol
• Exact Mass: 656.94
• IUPAC Name: N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide
• SMILES: COc1cc(/C=N/NC(=O)COc2cccc(N(C)C)c2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H23Br2Cl2N3O4/c1-32(2)17-5-4-6-18(11-17)35-14-22(33)31-30-12-16-10-21(34-3)25(24(27)23(16)26)36-13-15-7-8-19(28)20(29)9-15/h4-12H,13-14H2,1-3H3,(H,31,33)/b30-12+
• InChIKey: DDBZJYDNXDMCKE-PNQUVVCRSA-N
• XLogP: 6.70
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.19
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide?

The IUPAC name of N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide (CID 126002961) is N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide.

What is the SMILES notation for N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide?

The canonical SMILES for N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide is COc1cc(/C=N/NC(=O)COc2cccc(N(C)C)c2)c(Br)c(Br)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide?

The InChIKey is DDBZJYDNXDMCKE-PNQUVVCRSA-N. The full InChI is InChI=1S/C25H23Br2Cl2N3O4/c1-32(2)17-5-4-6-18(11-17)35-14-22(33)31-30-12-16-10-21(34-3)25(24(27)23(16)26)36-13-15-7-8-19(28)20(29)9-15/h4-12H,13-14H2,1-3H3,(H,31,33)/b30-12+.

What are the key properties of N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide?

N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide has a molecular weight of 660.19 g/mol, XLogP of 6.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[2,3-dibromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-[3-(dimethylamino)phenoxy]acetamide is sourced from PubChem (CID 126002961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).