N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide

C25H22Cl2N4O4 — CID 135549588

About N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide (PubChem CID 135549588) has the molecular formula C25H22Cl2N4O4 and a molecular weight of 513.38 g/mol. Its IUPAC name is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
• PubChem CID: 135549588
• Molecular Formula: C25H22Cl2N4O4
• Molecular Weight: 513.38 g/mol
• Exact Mass: 512.10
• IUPAC Name: N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide
• SMILES: COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1OC
• InChI: InChI=1S/C25H22Cl2N4O4/c1-34-21-8-7-15(9-22(21)35-2)10-23-29-19-5-3-4-6-20(19)31(23)14-24(32)30-28-13-16-11-17(26)12-18(27)25(16)33/h3-9,11-13,33H,10,14H2,1-2H3,(H,30,32)/b28-13+
• InChIKey: NHDZZXVDWFVHFF-XODNFHPESA-N
• XLogP: 4.81
• TPSA: 97.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.38
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

The IUPAC name of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide (CID 135549588) is N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide.

What is the SMILES notation for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

The canonical SMILES for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)cc1OC.

What is the InChIKey of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

The InChIKey is NHDZZXVDWFVHFF-XODNFHPESA-N. The full InChI is InChI=1S/C25H22Cl2N4O4/c1-34-21-8-7-15(9-22(21)35-2)10-23-29-19-5-3-4-6-20(19)31(23)14-24(32)30-28-13-16-11-17(26)12-18(27)25(16)33/h3-9,11-13,33H,10,14H2,1-2H3,(H,30,32)/b28-13+.

What are the key properties of N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide?

N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide has a molecular weight of 513.38 g/mol, XLogP of 4.81, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]-2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 135549588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).