3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

C32H37N3O5 — CID 16977081

About 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide

3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977081) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16977081
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C=CCc1ccccc1OCCCCn1c(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
• InChI: InChI=1S/C32H37N3O5/c1-5-12-23-13-6-9-16-27(23)40-20-11-10-19-35-26-15-8-7-14-25(26)34-30(35)17-18-33-32(36)24-21-28(37-2)31(39-4)29(22-24)38-3/h5-9,13-16,21-22H,1,10-12,17-20H2,2-4H3,(H,33,36)
• InChIKey: AYQAJUYPCLEBJO-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977081) is 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is C=CCc1ccccc1OCCCCn1c(CCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21.

What is the InChIKey of 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide?

The InChIKey is AYQAJUYPCLEBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-5-12-23-13-6-9-16-27(23)40-20-11-10-19-35-26-15-8-7-14-25(26)34-30(35)17-18-33-32(36)24-21-28(37-2)31(39-4)29(22-24)38-3/h5-9,13-16,21-22H,1,10-12,17-20H2,2-4H3,(H,33,36).

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

3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 543.66 g/mol, XLogP of 5.62, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).