N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide

C29H33N3O2 — CID 16982436

About N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide

N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (PubChem CID 16982436) has the molecular formula C29H33N3O2 and a molecular weight of 455.60 g/mol. Its IUPAC name is N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
• PubChem CID: 16982436
• Molecular Formula: C29H33N3O2
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.26
• IUPAC Name: N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide
• SMILES: Cc1ccc(OCCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)cc1C
• InChI: InChI=1S/C29H33N3O2/c1-21-15-16-24(20-23(21)3)34-19-9-18-32-27-13-7-6-12-26(27)31-28(32)14-8-17-30-29(33)25-11-5-4-10-22(25)2/h4-7,10-13,15-16,20H,8-9,14,17-19H2,1-3H3,(H,30,33)
• InChIKey: IVJMPMWGKKIPKB-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	5.79
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-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?

The IUPAC name of N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide (CID 16982436) is N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide.

What is the SMILES notation for N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?

The canonical SMILES for N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is Cc1ccc(OCCCn2c(CCCNC(=O)c3ccccc3C)nc3ccccc32)cc1C.

What is the InChIKey of N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?

The InChIKey is IVJMPMWGKKIPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O2/c1-21-15-16-24(20-23(21)3)34-19-9-18-32-27-13-7-6-12-26(27)31-28(32)14-8-17-30-29(33)25-11-5-4-10-22(25)2/h4-7,10-13,15-16,20H,8-9,14,17-19H2,1-3H3,(H,30,33).

What are the key properties of N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide?

N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide has a molecular weight of 455.60 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylbenzamide is sourced from PubChem (CID 16982436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).