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

C31H35N3O6 — CID 16977029

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

3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977029) has the molecular formula C31H35N3O6 and a molecular weight of 545.64 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16977029
• Molecular Formula: C31H35N3O6
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.25
• IUPAC Name: 3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: C=CCc1ccc(OCCn2c(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)nc3ccccc32)c(OC)c1
• InChI: InChI=1S/C31H35N3O6/c1-6-9-21-12-13-25(26(18-21)36-2)40-17-16-34-24-11-8-7-10-23(24)33-29(34)14-15-32-31(35)22-19-27(37-3)30(39-5)28(20-22)38-4/h6-8,10-13,18-20H,1,9,14-17H2,2-5H3,(H,32,35)
• InChIKey: HUEVQQVFKCIKKS-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977029) is 3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide is C=CCc1ccc(OCCn2c(CCNC(=O)c3cc(OC)c(OC)c(OC)c3)nc3ccccc32)c(OC)c1.

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

The InChIKey is HUEVQQVFKCIKKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6/c1-6-9-21-12-13-25(26(18-21)36-2)40-17-16-34-24-11-8-7-10-23(24)33-29(34)14-15-32-31(35)22-19-27(37-3)30(39-5)28(20-22)38-4/h6-8,10-13,18-20H,1,9,14-17H2,2-5H3,(H,32,35).

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

3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 545.64 g/mol, XLogP of 4.85, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[2-[1-[2-(2-methoxy-4-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).