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

C31H37N3O4 — CID 16983843

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

N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (PubChem CID 16983843) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• PubChem CID: 16983843
• Molecular Formula: C31H37N3O4
• Molecular Weight: 515.65 g/mol
• Exact Mass: 515.28
• IUPAC Name: N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide
• SMILES: COc1ccc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc1OC
• InChI: InChI=1S/C31H37N3O4/c1-31(2,3)23-13-15-24(16-14-23)38-20-19-34-26-10-7-6-9-25(26)33-29(34)11-8-18-32-30(35)22-12-17-27(36-4)28(21-22)37-5/h6-7,9-10,12-17,21H,8,11,18-20H2,1-5H3,(H,32,35)
• InChIKey: CTGMFVYXZKZVJD-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.65
LogP ≤ 5	5.79
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-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide?

The IUPAC name of N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide (CID 16983843) is N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide.

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

The canonical SMILES for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)NCCCc2nc3ccccc3n2CCOc2ccc(C(C)(C)C)cc2)cc1OC.

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

The InChIKey is CTGMFVYXZKZVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-31(2,3)23-13-15-24(16-14-23)38-20-19-34-26-10-7-6-9-25(26)33-29(34)11-8-18-32-30(35)22-12-17-27(36-4)28(21-22)37-5/h6-7,9-10,12-17,21H,8,11,18-20H2,1-5H3,(H,32,35).

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

N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide has a molecular weight of 515.65 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 16983843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).