2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide

C31H30N4O5 — CID 3747069

About 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide (PubChem CID 3747069) has the molecular formula C31H30N4O5 and a molecular weight of 538.60 g/mol. Its IUPAC name is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide
• PubChem CID: 3747069
• Molecular Formula: C31H30N4O5
• Molecular Weight: 538.60 g/mol
• Exact Mass: 538.22
• IUPAC Name: 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide
• SMILES: COc1ccc(Cc2nc3ccccc3n2CC(=O)NN=Cc2c(O)ccc3oc4c(c23)CCCC4)cc1OC
• InChI: InChI=1S/C31H30N4O5/c1-38-26-13-11-19(15-28(26)39-2)16-29-33-22-8-4-5-9-23(22)35(29)18-30(37)34-32-17-21-24(36)12-14-27-31(21)20-7-3-6-10-25(20)40-27/h4-5,8-9,11-15,17,36H,3,6-7,10,16,18H2,1-2H3,(H,34,37)
• InChIKey: CVKGOROFBBGHGB-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 111.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.60
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?

The IUPAC name of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide (CID 3747069) is 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide.

What is the SMILES notation for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?

The canonical SMILES for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide is COc1ccc(Cc2nc3ccccc3n2CC(=O)NN=Cc2c(O)ccc3oc4c(c23)CCCC4)cc1OC.

What is the InChIKey of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?

The InChIKey is CVKGOROFBBGHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O5/c1-38-26-13-11-19(15-28(26)39-2)16-29-33-22-8-4-5-9-23(22)35(29)18-30(37)34-32-17-21-24(36)12-14-27-31(21)20-7-3-6-10-25(20)40-27/h4-5,8-9,11-15,17,36H,3,6-7,10,16,18H2,1-2H3,(H,34,37).

What are the key properties of 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide?

2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide has a molecular weight of 538.60 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3,4-dimethoxyphenyl)methyl]benzimidazol-1-yl]-N-[(2-hydroxy-6,7,8,9-tetrahydrodibenzofuran-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 3747069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).