3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

C32H39N3O6 — CID 16991134

About 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide

3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991134) has the molecular formula C32H39N3O6 and a molecular weight of 561.68 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16991134
• Molecular Formula: C32H39N3O6
• Molecular Weight: 561.68 g/mol
• Exact Mass: 561.28
• IUPAC Name: 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: COc1ccccc1OCCCn1c(CCCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21
• InChI: InChI=1S/C32H39N3O6/c1-37-26-15-9-10-16-27(26)41-20-12-19-35-25-14-8-7-13-24(25)34-30(35)17-6-5-11-18-33-32(36)23-21-28(38-2)31(40-4)29(22-23)39-3/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3,(H,33,36)
• InChIKey: DVTQAWIGYOURQF-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 93.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.68
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991134) is 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is COc1ccccc1OCCCn1c(CCCCCNC(=O)c2cc(OC)c(OC)c(OC)c2)nc2ccccc21.

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

The InChIKey is DVTQAWIGYOURQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O6/c1-37-26-15-9-10-16-27(26)41-20-12-19-35-25-14-8-7-13-24(25)34-30(35)17-6-5-11-18-33-32(36)23-21-28(38-2)31(40-4)29(22-23)39-3/h7-10,13-16,21-22H,5-6,11-12,17-20H2,1-4H3,(H,33,36).

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

3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 561.68 g/mol, XLogP of 5.68, 16 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-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).