N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

C33H41N3O5 — CID 16977095

About N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 16977095) has the molecular formula C33H41N3O5 and a molecular weight of 559.71 g/mol. Its IUPAC name is N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16977095
• Molecular Formula: C33H41N3O5
• Molecular Weight: 559.71 g/mol
• Exact Mass: 559.30
• IUPAC Name: N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C33H41N3O5/c1-33(2,3)24-13-15-25(16-14-24)41-20-10-9-19-36-27-12-8-7-11-26(27)35-30(36)17-18-34-32(37)23-21-28(38-4)31(40-6)29(22-23)39-5/h7-8,11-16,21-22H,9-10,17-20H2,1-6H3,(H,34,37)
• InChIKey: IWKOLVZLRIQNEB-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (CID 16977095) is N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

What is the SMILES notation for N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The canonical SMILES for N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCc2nc3ccccc3n2CCCCOc2ccc(C(C)(C)C)cc2)cc(OC)c1OC.

What is the InChIKey of N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

The InChIKey is IWKOLVZLRIQNEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O5/c1-33(2,3)24-13-15-25(16-14-24)41-20-10-9-19-36-27-12-8-7-11-26(27)35-30(36)17-18-34-32(37)23-21-28(38-4)31(40-6)29(22-23)39-5/h7-8,11-16,21-22H,9-10,17-20H2,1-6H3,(H,34,37).

What are the key properties of N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?

N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 559.71 g/mol, XLogP of 6.19, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16977095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).