N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide

C23H23Br2ClN4O3 — CID 4198861

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide (PubChem CID 4198861) has the molecular formula C23H23Br2ClN4O3 and a molecular weight of 598.72 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
• PubChem CID: 4198861
• Molecular Formula: C23H23Br2ClN4O3
• Molecular Weight: 598.72 g/mol
• Exact Mass: 595.98
• IUPAC Name: N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide
• SMILES: CCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccccc1Cl
• InChI: InChI=1S/C23H23Br2ClN4O3/c1-4-32-20-10-16(9-18(24)23(20)33-13-17-7-5-6-8-19(17)26)11-27-28-21(31)12-30-15(3)22(25)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31)
• InChIKey: VOUZZLUDDXMHQB-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 77.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
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-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?

The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide (CID 4198861) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide.

What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?

The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide is CCOc1cc(C=NNC(=O)Cn2nc(C)c(Br)c2C)cc(Br)c1OCc1ccccc1Cl.

What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?

The InChIKey is VOUZZLUDDXMHQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Br2ClN4O3/c1-4-32-20-10-16(9-18(24)23(20)33-13-17-7-5-6-8-19(17)26)11-27-28-21(31)12-30-15(3)22(25)14(2)29-30/h5-11H,4,12-13H2,1-3H3,(H,28,31).

What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide?

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide has a molecular weight of 598.72 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-(4-bromo-3,5-dimethylpyrazol-1-yl)acetamide is sourced from PubChem (CID 4198861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).