N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide

C33H41N3O2 — CID 16992616

About N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide

N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide (PubChem CID 16992616) has the molecular formula C33H41N3O2 and a molecular weight of 511.71 g/mol. Its IUPAC name is N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
• PubChem CID: 16992616
• Molecular Formula: C33H41N3O2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.32
• IUPAC Name: N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide
• SMILES: Cc1cccc(C)c1OCCCCn1c(CCCCCNC(=O)CCc2ccccc2)nc2ccccc21
• InChI: InChI=1S/C33H41N3O2/c1-26-14-13-15-27(2)33(26)38-25-12-11-24-36-30-19-9-8-18-29(30)35-31(36)20-7-4-10-23-34-32(37)22-21-28-16-5-3-6-17-28/h3,5-6,8-9,13-19H,4,7,10-12,20-25H2,1-2H3,(H,34,37)
• InChIKey: LAEFOPDORZSUBY-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	6.97
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-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The IUPAC name of N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide (CID 16992616) is N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide.

What is the SMILES notation for N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The canonical SMILES for N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide is Cc1cccc(C)c1OCCCCn1c(CCCCCNC(=O)CCc2ccccc2)nc2ccccc21.

What is the InChIKey of N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

The InChIKey is LAEFOPDORZSUBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O2/c1-26-14-13-15-27(2)33(26)38-25-12-11-24-36-30-19-9-8-18-29(30)35-31(36)20-7-4-10-23-34-32(37)22-21-28-16-5-3-6-17-28/h3,5-6,8-9,13-19H,4,7,10-12,20-25H2,1-2H3,(H,34,37).

What are the key properties of N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide?

N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide has a molecular weight of 511.71 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-3-phenylpropanamide is sourced from PubChem (CID 16992616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).