benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate

C34H41N3O3 — CID 141410028

About benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate

benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate (PubChem CID 141410028) has the molecular formula C34H41N3O3 and a molecular weight of 539.72 g/mol. Its IUPAC name is benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate.

Molecular Properties

• Compound Name: benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
• PubChem CID: 141410028
• Molecular Formula: C34H41N3O3
• Molecular Weight: 539.72 g/mol
• Exact Mass: 539.31
• IUPAC Name: benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate
• SMILES: CCOCCn1c(C2CCN(CCc3ccc(C(C)C(=O)OCc4ccccc4)cc3)CC2)nc2ccccc21
• InChI: InChI=1S/C34H41N3O3/c1-3-39-24-23-37-32-12-8-7-11-31(32)35-33(37)30-18-21-36(22-19-30)20-17-27-13-15-29(16-14-27)26(2)34(38)40-25-28-9-5-4-6-10-28/h4-16,26,30H,3,17-25H2,1-2H3
• InChIKey: WXOQCPHHAWYCBE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 56.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.72
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?

The IUPAC name of benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate (CID 141410028) is benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate.

What is the SMILES notation for benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?

The canonical SMILES for benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate is CCOCCn1c(C2CCN(CCc3ccc(C(C)C(=O)OCc4ccccc4)cc3)CC2)nc2ccccc21.

What is the InChIKey of benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?

The InChIKey is WXOQCPHHAWYCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O3/c1-3-39-24-23-37-32-12-8-7-11-31(32)35-33(37)30-18-21-36(22-19-30)20-17-27-13-15-29(16-14-27)26(2)34(38)40-25-28-9-5-4-6-10-28/h4-16,26,30H,3,17-25H2,1-2H3.

What are the key properties of benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate?

benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate has a molecular weight of 539.72 g/mol, XLogP of 6.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 2-[4-[2-[4-[1-(2-ethoxyethyl)benzimidazol-2-yl]piperidin-1-yl]ethyl]phenyl]propanoate is sourced from PubChem (CID 141410028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).