N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide

C29H32ClN3O2 — CID 16992574

About N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide

N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide (PubChem CID 16992574) has the molecular formula C29H32ClN3O2 and a molecular weight of 490.05 g/mol. Its IUPAC name is N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
• PubChem CID: 16992574
• Molecular Formula: C29H32ClN3O2
• Molecular Weight: 490.05 g/mol
• Exact Mass: 489.22
• IUPAC Name: N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
• SMILES: O=C(CCc1ccccc1)NCCCCCc1nc2ccccc2n1CCOc1ccc(Cl)cc1
• InChI: InChI=1S/C29H32ClN3O2/c30-24-15-17-25(18-16-24)35-22-21-33-27-12-7-6-11-26(27)32-28(33)13-5-2-8-20-31-29(34)19-14-23-9-3-1-4-10-23/h1,3-4,6-7,9-12,15-18H,2,5,8,13-14,19-22H2,(H,31,34)
• InChIKey: QWKAAPPZTCACMC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.05
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The IUPAC name of N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide (CID 16992574) is N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide.

What is the SMILES notation for N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The canonical SMILES for N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide is O=C(CCc1ccccc1)NCCCCCc1nc2ccccc2n1CCOc1ccc(Cl)cc1.

What is the InChIKey of N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The InChIKey is QWKAAPPZTCACMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O2/c30-24-15-17-25(18-16-24)35-22-21-33-27-12-7-6-11-26(27)32-28(33)13-5-2-8-20-31-29(34)19-14-23-9-3-1-4-10-23/h1,3-4,6-7,9-12,15-18H,2,5,8,13-14,19-22H2,(H,31,34).

What are the key properties of N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide has a molecular weight of 490.05 g/mol, XLogP of 6.23, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[2-(4-chlorophenoxy)ethyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide is sourced from PubChem (CID 16992574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).