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

C28H31N3O3 — CID 16976257

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

N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide (PubChem CID 16976257) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
• PubChem CID: 16976257
• Molecular Formula: C28H31N3O3
• Molecular Weight: 457.57 g/mol
• Exact Mass: 457.24
• IUPAC Name: N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
• SMILES: COc1ccccc1C(=O)NCCc1nc2ccccc2n1CCCOc1cccc(C)c1C
• InChI: InChI=1S/C28H31N3O3/c1-20-10-8-15-25(21(20)2)34-19-9-18-31-24-13-6-5-12-23(24)30-27(31)16-17-29-28(32)22-11-4-7-14-26(22)33-3/h4-8,10-15H,9,16-19H2,1-3H3,(H,29,32)
• InChIKey: QGSFFBNFUQWKOJ-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.57
LogP ≤ 5	5.10
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-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide?

The IUPAC name of N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide (CID 16976257) is N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide.

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

The canonical SMILES for N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide is COc1ccccc1C(=O)NCCc1nc2ccccc2n1CCCOc1cccc(C)c1C.

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

The InChIKey is QGSFFBNFUQWKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-20-10-8-15-25(21(20)2)34-19-9-18-31-24-13-6-5-12-23(24)30-27(31)16-17-29-28(32)22-11-4-7-14-26(22)33-3/h4-8,10-15H,9,16-19H2,1-3H3,(H,29,32).

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

N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide has a molecular weight of 457.57 g/mol, XLogP of 5.10, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide is sourced from PubChem (CID 16976257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).