N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide

C27H35N3O2 — CID 16992424

About N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide

N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide (PubChem CID 16992424) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
• PubChem CID: 16992424
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCOc1ccc(C)cc1C
• InChI: InChI=1S/C27H35N3O2/c1-20(2)27(31)28-16-9-5-6-13-26-29-23-11-7-8-12-24(23)30(26)17-10-18-32-25-15-14-21(3)19-22(25)4/h7-8,11-12,14-15,19H,1,5-6,9-10,13,16-18H2,2-4H3,(H,28,31)
• InChIKey: TZZLHUPPEFVAES-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide?

The IUPAC name of N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide (CID 16992424) is N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCCCc1nc2ccccc2n1CCCOc1ccc(C)cc1C.

What is the InChIKey of N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide?

The InChIKey is TZZLHUPPEFVAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20(2)27(31)28-16-9-5-6-13-26-29-23-11-7-8-12-24(23)30(26)17-10-18-32-25-15-14-21(3)19-22(25)4/h7-8,11-12,14-15,19H,1,5-6,9-10,13,16-18H2,2-4H3,(H,28,31).

What are the key properties of N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide?

N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide has a molecular weight of 433.60 g/mol, XLogP of 5.53, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16992424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).