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

C30H35N3O5 — CID 16990960

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

3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16990960) has the molecular formula C30H35N3O5 and a molecular weight of 517.63 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

• Compound Name: 3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• PubChem CID: 16990960
• Molecular Formula: C30H35N3O5
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.26
• IUPAC Name: 3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
• SMILES: COc1ccc(OCCn2c(CCCCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1
• InChI: InChI=1S/C30H35N3O5/c1-35-23-13-15-24(16-14-23)38-20-19-33-26-10-7-6-9-25(26)32-29(33)11-5-4-8-18-31-30(34)22-12-17-27(36-2)28(21-22)37-3/h6-7,9-10,12-17,21H,4-5,8,11,18-20H2,1-3H3,(H,31,34)
• InChIKey: JKMZXBKBCLIALT-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide (CID 16990960) is 3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide.

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

The canonical SMILES for 3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is COc1ccc(OCCn2c(CCCCCNC(=O)c3ccc(OC)c(OC)c3)nc3ccccc32)cc1.

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

The InChIKey is JKMZXBKBCLIALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5/c1-35-23-13-15-24(16-14-23)38-20-19-33-26-10-7-6-9-25(26)32-29(33)11-5-4-8-18-31-30(34)22-12-17-27(36-2)28(21-22)37-3/h6-7,9-10,12-17,21H,4-5,8,11,18-20H2,1-3H3,(H,31,34).

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

3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 517.63 g/mol, XLogP of 5.28, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-N-[5-[1-[2-(4-methoxyphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16990960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).