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

C35H45N3O5 — CID 16991148

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

N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (PubChem CID 16991148) has the molecular formula C35H45N3O5 and a molecular weight of 587.76 g/mol. Its IUPAC name is N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• PubChem CID: 16991148
• Molecular Formula: C35H45N3O5
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.34
• IUPAC Name: N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
• SMILES: COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)cc(OC)c1OC
• InChI: InChI=1S/C35H45N3O5/c1-35(2,3)26-16-18-27(19-17-26)43-22-12-21-38-29-14-10-9-13-28(29)37-32(38)15-8-7-11-20-36-34(39)25-23-30(40-4)33(42-6)31(24-25)41-5/h9-10,13-14,16-19,23-24H,7-8,11-12,15,20-22H2,1-6H3,(H,36,39)
• InChIKey: RXBBQIAMZJCTGD-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	6.97
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-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide?

The IUPAC name of N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide (CID 16991148) is N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide.

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

The canonical SMILES for N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)cc(OC)c1OC.

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

The InChIKey is RXBBQIAMZJCTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O5/c1-35(2,3)26-16-18-27(19-17-26)43-22-12-21-38-29-14-10-9-13-28(29)37-32(38)15-8-7-11-20-36-34(39)25-23-30(40-4)33(42-6)31(24-25)41-5/h9-10,13-14,16-19,23-24H,7-8,11-12,15,20-22H2,1-6H3,(H,36,39).

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

N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide has a molecular weight of 587.76 g/mol, XLogP of 6.97, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16991148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).