N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide

C33H41N3O3 — CID 16990175

About N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide

N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide (PubChem CID 16990175) has the molecular formula C33H41N3O3 and a molecular weight of 527.71 g/mol. Its IUPAC name is N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide
• PubChem CID: 16990175
• Molecular Formula: C33H41N3O3
• Molecular Weight: 527.71 g/mol
• Exact Mass: 527.31
• IUPAC Name: N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide
• SMILES: CCC(C)c1ccc(OCCCn2c(CCCCCNC(=O)c3ccccc3OC)nc3ccccc32)cc1
• InChI: InChI=1S/C33H41N3O3/c1-4-25(2)26-18-20-27(21-19-26)39-24-12-23-36-30-15-9-8-14-29(30)35-32(36)17-6-5-11-22-34-33(37)28-13-7-10-16-31(28)38-3/h7-10,13-16,18-21,25H,4-6,11-12,17,22-24H2,1-3H3,(H,34,37)
• InChIKey: WRGWWRZQVXGIQX-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.71
LogP ≤ 5	7.17
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-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide?

The IUPAC name of N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide (CID 16990175) is N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide.

What is the SMILES notation for N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide?

The canonical SMILES for N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide is CCC(C)c1ccc(OCCCn2c(CCCCCNC(=O)c3ccccc3OC)nc3ccccc32)cc1.

What is the InChIKey of N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide?

The InChIKey is WRGWWRZQVXGIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O3/c1-4-25(2)26-18-20-27(21-19-26)39-24-12-23-36-30-15-9-8-14-29(30)35-32(36)17-6-5-11-22-34-33(37)28-13-7-10-16-31(28)38-3/h7-10,13-16,18-21,25H,4-6,11-12,17,22-24H2,1-3H3,(H,34,37).

What are the key properties of N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide?

N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide has a molecular weight of 527.71 g/mol, XLogP of 7.17, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-butan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methoxybenzamide is sourced from PubChem (CID 16990175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).