N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C33H31Br2N3O5 — CID 126260999

About N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126260999) has the molecular formula C33H31Br2N3O5 and a molecular weight of 709.44 g/mol. Its IUPAC name is N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• PubChem CID: 126260999
• Molecular Formula: C33H31Br2N3O5
• Molecular Weight: 709.44 g/mol
• Exact Mass: 707.06
• IUPAC Name: N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
• SMILES: CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)ccc1OCc1ccccc1
• InChI: InChI=1S/C33H31Br2N3O5/c1-4-41-30-17-25(12-13-29(30)42-19-23-8-6-5-7-9-23)33(40)38-36-18-24-15-26(34)32(27(35)16-24)43-20-31(39)37-28-14-21(2)10-11-22(28)3/h5-18H,4,19-20H2,1-3H3,(H,37,39)(H,38,40)/b36-18+
• InChIKey: GDZWKZPWYIGTNN-IZYHBKOJSA-N
• XLogP: 7.59
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.44
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	2
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)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The IUPAC name of N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126260999) is N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

What is the SMILES notation for N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The canonical SMILES for N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)ccc1OCc1ccccc1.

What is the InChIKey of N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

The InChIKey is GDZWKZPWYIGTNN-IZYHBKOJSA-N. The full InChI is InChI=1S/C33H31Br2N3O5/c1-4-41-30-17-25(12-13-29(30)42-19-23-8-6-5-7-9-23)33(40)38-36-18-24-15-26(34)32(27(35)16-24)43-20-31(39)37-28-14-21(2)10-11-22(28)3/h5-18H,4,19-20H2,1-3H3,(H,37,39)(H,38,40)/b36-18+.

What are the key properties of N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?

N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 709.44 g/mol, XLogP of 7.59, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126260999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).