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

C28H31N3O2 — CID 16982256

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

N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16982256) has the molecular formula C28H31N3O2 and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16982256
• Molecular Formula: C28H31N3O2
• Molecular Weight: 441.58 g/mol
• Exact Mass: 441.24
• IUPAC Name: N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: Cc1cccc(OCCCn2c(CCCNC(=O)c3ccccc3)nc3ccccc32)c1C
• InChI: InChI=1S/C28H31N3O2/c1-21-11-8-16-26(22(21)2)33-20-10-19-31-25-15-7-6-14-24(25)30-27(31)17-9-18-29-28(32)23-12-4-3-5-13-23/h3-8,11-16H,9-10,17-20H2,1-2H3,(H,29,32)
• InChIKey: DEKXTLBHICVOIX-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.58
LogP ≤ 5	5.48
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-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide (CID 16982256) is N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is Cc1cccc(OCCCn2c(CCCNC(=O)c3ccccc3)nc3ccccc32)c1C.

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

The InChIKey is DEKXTLBHICVOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2/c1-21-11-8-16-26(22(21)2)33-20-10-19-31-25-15-7-6-14-24(25)30-27(31)17-9-18-29-28(32)23-12-4-3-5-13-23/h3-8,11-16H,9-10,17-20H2,1-2H3,(H,29,32).

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

N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 441.58 g/mol, XLogP of 5.48, 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-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16982256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).