N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

C28H30BrN3O4 — CID 4006167

About N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (PubChem CID 4006167) has the molecular formula C28H30BrN3O4 and a molecular weight of 552.47 g/mol. Its IUPAC name is N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
• PubChem CID: 4006167
• Molecular Formula: C28H30BrN3O4
• Molecular Weight: 552.47 g/mol
• Exact Mass: 551.14
• IUPAC Name: N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
• SMILES: CCOc1cc(C=NNC(=O)CCC(=O)Nc2cc(C)ccc2C)ccc1OCc1ccc(Br)cc1
• InChI: InChI=1S/C28H30BrN3O4/c1-4-35-26-16-22(9-12-25(26)36-18-21-7-10-23(29)11-8-21)17-30-32-28(34)14-13-27(33)31-24-15-19(2)5-6-20(24)3/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,31,33)(H,32,34)
• InChIKey: NWHRMGBWGHQRFB-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.47
LogP ≤ 5	5.91
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'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The IUPAC name of N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (CID 4006167) is N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

What is the SMILES notation for N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The canonical SMILES for N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is CCOc1cc(C=NNC(=O)CCC(=O)Nc2cc(C)ccc2C)ccc1OCc1ccc(Br)cc1.

What is the InChIKey of N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The InChIKey is NWHRMGBWGHQRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30BrN3O4/c1-4-35-26-16-22(9-12-25(26)36-18-21-7-10-23(29)11-8-21)17-30-32-28(34)14-13-27(33)31-24-15-19(2)5-6-20(24)3/h5-12,15-17H,4,13-14,18H2,1-3H3,(H,31,33)(H,32,34).

What are the key properties of N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide has a molecular weight of 552.47 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is sourced from PubChem (CID 4006167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).