N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

C27H26Br2ClN3O4 — CID 5036413

About N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (PubChem CID 5036413) has the molecular formula C27H26Br2ClN3O4 and a molecular weight of 651.78 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
• PubChem CID: 5036413
• Molecular Formula: C27H26Br2ClN3O4
• Molecular Weight: 651.78 g/mol
• Exact Mass: 649.00
• IUPAC Name: N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide
• SMILES: CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Br)cc1
• InChI: InChI=1S/C27H26Br2ClN3O4/c1-3-36-24-13-19(12-22(29)27(24)37-16-18-5-7-20(28)8-6-18)15-31-33-26(35)11-10-25(34)32-21-9-4-17(2)23(30)14-21/h4-9,12-15H,3,10-11,16H2,1-2H3,(H,32,34)(H,33,35)
• InChIKey: GAIWKTBSEDVFOZ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.78
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

The IUPAC name of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide (CID 5036413) is N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide.

What is the SMILES notation for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

The canonical SMILES for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2ccc(C)c(Cl)c2)cc(Br)c1OCc1ccc(Br)cc1.

What is the InChIKey of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

The InChIKey is GAIWKTBSEDVFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Br2ClN3O4/c1-3-36-24-13-19(12-22(29)27(24)37-16-18-5-7-20(28)8-6-18)15-31-33-26(35)11-10-25(34)32-21-9-4-17(2)23(30)14-21/h4-9,12-15H,3,10-11,16H2,1-2H3,(H,32,34)(H,33,35).

What are the key properties of N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide?

N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide has a molecular weight of 651.78 g/mol, XLogP of 7.02, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-N-(3-chloro-4-methylphenyl)butanediamide is sourced from PubChem (CID 5036413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).