N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide

C25H22BrCl2N3O4 — CID 4002758

About N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide

N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide (PubChem CID 4002758) has the molecular formula C25H22BrCl2N3O4 and a molecular weight of 579.28 g/mol. Its IUPAC name is N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
• PubChem CID: 4002758
• Molecular Formula: C25H22BrCl2N3O4
• Molecular Weight: 579.28 g/mol
• Exact Mass: 577.02
• IUPAC Name: N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide
• SMILES: COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C25H22BrCl2N3O4/c1-34-22-13-16(12-18(26)25(22)35-15-17-6-2-3-7-19(17)27)14-29-31-24(33)11-10-23(32)30-21-9-5-4-8-20(21)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)(H,31,33)
• InChIKey: DTTDKMMRMZGHGW-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.28
LogP ≤ 5	6.21
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-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?

The IUPAC name of N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide (CID 4002758) is N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide.

What is the SMILES notation for N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?

The canonical SMILES for N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide is COc1cc(C=NNC(=O)CCC(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?

The InChIKey is DTTDKMMRMZGHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrCl2N3O4/c1-34-22-13-16(12-18(26)25(22)35-15-17-6-2-3-7-19(17)27)14-29-31-24(33)11-10-23(32)30-21-9-5-4-8-20(21)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,32)(H,31,33).

What are the key properties of N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide?

N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide has a molecular weight of 579.28 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-(2-chlorophenyl)butanediamide is sourced from PubChem (CID 4002758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).