N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C29H32BrN3O6 — CID 126320276

About N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126320276) has the molecular formula C29H32BrN3O6 and a molecular weight of 598.49 g/mol. Its IUPAC name is N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• PubChem CID: 126320276
• Molecular Formula: C29H32BrN3O6
• Molecular Weight: 598.49 g/mol
• Exact Mass: 597.15
• IUPAC Name: N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OCC)c2)cc1OC
• InChI: InChI=1S/C29H32BrN3O6/c1-5-12-38-24-11-10-21(16-25(24)36-4)29(35)33-31-17-20-14-23(30)28(26(15-20)37-6-2)39-18-27(34)32-22-9-7-8-19(3)13-22/h7-11,13-17H,5-6,12,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+
• InChIKey: RIHDLBXLKUSMDM-KBVAKVRCSA-N
• XLogP: 5.74
• TPSA: 107.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.49
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126320276) is N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

What is the SMILES notation for N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The canonical SMILES for N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Br)c(OCC(=O)Nc3cccc(C)c3)c(OCC)c2)cc1OC.

What is the InChIKey of N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

The InChIKey is RIHDLBXLKUSMDM-KBVAKVRCSA-N. The full InChI is InChI=1S/C29H32BrN3O6/c1-5-12-38-24-11-10-21(16-25(24)36-4)29(35)33-31-17-20-14-23(30)28(26(15-20)37-6-2)39-18-27(34)32-22-9-7-8-19(3)13-22/h7-11,13-17H,5-6,12,18H2,1-4H3,(H,32,34)(H,33,35)/b31-17+.

What are the key properties of N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?

N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 598.49 g/mol, XLogP of 5.74, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126320276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).