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

C30H35N3O2 — CID 16976602

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

N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide (PubChem CID 16976602) has the molecular formula C30H35N3O2 and a molecular weight of 469.63 g/mol. Its IUPAC name is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
• PubChem CID: 16976602
• Molecular Formula: C30H35N3O2
• Molecular Weight: 469.63 g/mol
• Exact Mass: 469.27
• IUPAC Name: N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C30H35N3O2/c1-22-10-12-23(13-11-22)29(34)31-19-18-28-32-26-8-5-6-9-27(26)33(28)20-7-21-35-25-16-14-24(15-17-25)30(2,3)4/h5-6,8-17H,7,18-21H2,1-4H3,(H,31,34)
• InChIKey: XRFXZIDEUNLCPR-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.63
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide?

The IUPAC name of N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide (CID 16976602) is N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide.

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

The canonical SMILES for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCc2nc3ccccc3n2CCCOc2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is XRFXZIDEUNLCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O2/c1-22-10-12-23(13-11-22)29(34)31-19-18-28-32-26-8-5-6-9-27(26)33(28)20-7-21-35-25-16-14-24(15-17-25)30(2,3)4/h5-6,8-17H,7,18-21H2,1-4H3,(H,31,34).

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

N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide has a molecular weight of 469.63 g/mol, XLogP of 6.08, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 16976602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).