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

C28H30BrN3O5 — CID 126330604

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

N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (PubChem CID 126330604) has the molecular formula C28H30BrN3O5 and a molecular weight of 568.47 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
• PubChem CID: 126330604
• Molecular Formula: C28H30BrN3O5
• Molecular Weight: 568.47 g/mol
• Exact Mass: 567.14
• IUPAC Name: N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
• SMILES: CCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)cc1OCC
• InChI: InChI=1S/C28H30BrN3O5/c1-4-14-36-25-13-9-21(16-26(25)35-5-2)28(34)32-30-17-20-8-12-24(23(29)15-20)37-18-27(33)31-22-10-6-19(3)7-11-22/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,31,33)(H,32,34)/b30-17+
• InChIKey: UIIPIEPMLSDUNV-OCSSWDANSA-N
• XLogP: 5.73
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.47
LogP ≤ 5	5.73
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-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide?

The IUPAC name of N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide (CID 126330604) is N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(Br)c2)cc1OCC.

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

The InChIKey is UIIPIEPMLSDUNV-OCSSWDANSA-N. The full InChI is InChI=1S/C28H30BrN3O5/c1-4-14-36-25-13-9-21(16-26(25)35-5-2)28(34)32-30-17-20-8-12-24(23(29)15-20)37-18-27(33)31-22-10-6-19(3)7-11-22/h6-13,15-17H,4-5,14,18H2,1-3H3,(H,31,33)(H,32,34)/b30-17+.

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

N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide has a molecular weight of 568.47 g/mol, XLogP of 5.73, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide is sourced from PubChem (CID 126330604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).