2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

C30H33N3O4 — CID 17007678

About 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide

2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (PubChem CID 17007678) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.

Molecular Properties

• Compound Name: 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
• PubChem CID: 17007678
• Molecular Formula: C30H33N3O4
• Molecular Weight: 499.61 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide
• SMILES: C=CCc1ccc(OCCCCn2c(CNC(=O)c3ccccc3OC)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C30H33N3O4/c1-4-11-22-16-17-27(28(20-22)36-3)37-19-10-9-18-33-25-14-7-6-13-24(25)32-29(33)21-31-30(34)23-12-5-8-15-26(23)35-2/h4-8,12-17,20H,1,9-11,18-19,21H2,2-3H3,(H,31,34)
• InChIKey: DXGPKPLYGYNDAF-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.61
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?

The IUPAC name of 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide (CID 17007678) is 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide.

What is the SMILES notation for 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?

The canonical SMILES for 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is C=CCc1ccc(OCCCCn2c(CNC(=O)c3ccccc3OC)nc3ccccc32)c(OC)c1.

What is the InChIKey of 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?

The InChIKey is DXGPKPLYGYNDAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-4-11-22-16-17-27(28(20-22)36-3)37-19-10-9-18-33-25-14-7-6-13-24(25)32-29(33)21-31-30(34)23-12-5-8-15-26(23)35-2/h4-8,12-17,20H,1,9-11,18-19,21H2,2-3H3,(H,31,34).

What are the key properties of 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide?

2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide has a molecular weight of 499.61 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-N-[[1-[4-(2-methoxy-4-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]methyl]benzamide is sourced from PubChem (CID 17007678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).