3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

C33H39N3O4 — CID 16990971

About 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990971) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990971
• Molecular Formula: C33H39N3O4
• Molecular Weight: 541.69 g/mol
• Exact Mass: 541.29
• IUPAC Name: 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21
• InChI: InChI=1S/C33H39N3O4/c1-4-13-25-14-7-10-17-29(25)40-23-12-22-36-28-16-9-8-15-27(28)35-32(36)18-6-5-11-21-34-33(37)26-19-20-30(38-2)31(24-26)39-3/h4,7-10,14-17,19-20,24H,1,5-6,11-13,18,21-23H2,2-3H3,(H,34,37)
• InChIKey: JAGAABWDRHJZMG-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.69
LogP ≤ 5	6.39
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 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990971) is 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

What is the SMILES notation for 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The canonical SMILES for 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is C=CCc1ccccc1OCCCn1c(CCCCCNC(=O)c2ccc(OC)c(OC)c2)nc2ccccc21.

What is the InChIKey of 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The InChIKey is JAGAABWDRHJZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-4-13-25-14-7-10-17-29(25)40-23-12-22-36-28-16-9-8-15-27(28)35-32(36)18-6-5-11-21-34-33(37)26-19-20-30(38-2)31(24-26)39-3/h4,7-10,14-17,19-20,24H,1,5-6,11-13,18,21-23H2,2-3H3,(H,34,37).

What are the key properties of 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 541.69 g/mol, XLogP of 6.39, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[5-[1-[3-(2-prop-2-enylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).