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

C29H33N3O4 — CID 16976894

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

N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 16976894) has the molecular formula C29H33N3O4 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
• PubChem CID: 16976894
• Molecular Formula: C29H33N3O4
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.25
• IUPAC Name: N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C)cc2C)cc1OC
• InChI: InChI=1S/C29H33N3O4/c1-20-10-12-25(21(2)18-20)36-17-7-16-32-24-9-6-5-8-23(24)31-28(32)14-15-30-29(33)22-11-13-26(34-3)27(19-22)35-4/h5-6,8-13,18-19H,7,14-17H2,1-4H3,(H,30,33)
• InChIKey: SGVNIYZRVYLGFH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide (CID 16976894) is N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C)cc2C)cc1OC.

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

The InChIKey is SGVNIYZRVYLGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4/c1-20-10-12-25(21(2)18-20)36-17-7-16-32-24-9-6-5-8-23(24)31-28(32)14-15-30-29(33)22-11-13-26(34-3)27(19-22)35-4/h5-6,8-13,18-19H,7,14-17H2,1-4H3,(H,30,33).

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

N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 487.60 g/mol, XLogP of 5.11, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16976894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).