N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide

C29H33N3O3 — CID 16983711

About N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide

N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide (PubChem CID 16983711) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide
• PubChem CID: 16983711
• Molecular Formula: C29H33N3O3
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.25
• IUPAC Name: N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide
• SMILES: COc1cccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C29H33N3O3/c1-21-17-22(2)19-25(18-21)35-16-8-15-32-27-12-5-4-11-26(27)31-28(32)13-7-14-30-29(33)23-9-6-10-24(20-23)34-3/h4-6,9-12,17-20H,7-8,13-16H2,1-3H3,(H,30,33)
• InChIKey: JDDVRZZQADSKCU-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide?

The IUPAC name of N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide (CID 16983711) is N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide.

What is the SMILES notation for N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide?

The canonical SMILES for N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide is COc1cccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2cc(C)cc(C)c2)c1.

What is the InChIKey of N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide?

The InChIKey is JDDVRZZQADSKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-21-17-22(2)19-25(18-21)35-16-8-15-32-27-12-5-4-11-26(27)31-28(32)13-7-14-30-29(33)23-9-6-10-24(20-23)34-3/h4-6,9-12,17-20H,7-8,13-16H2,1-3H3,(H,30,33).

What are the key properties of N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide?

N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide has a molecular weight of 471.60 g/mol, XLogP of 5.49, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-3-methoxybenzamide is sourced from PubChem (CID 16983711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).