N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C25H31N3O2 — CID 16970208

About N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16970208) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
• PubChem CID: 16970208
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NC(C)c1nc2ccccc2n1CCCCOc1c(C)cccc1C
• InChI: InChI=1S/C25H31N3O2/c1-17(2)25(29)26-20(5)24-27-21-13-6-7-14-22(21)28(24)15-8-9-16-30-23-18(3)11-10-12-19(23)4/h6-7,10-14,20H,1,8-9,15-16H2,2-5H3,(H,26,29)
• InChIKey: RIJNFBCSLAVWPZ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	5.27
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-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

The IUPAC name of N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16970208) is N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(C)c1nc2ccccc2n1CCCCOc1c(C)cccc1C.

What is the InChIKey of N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

The InChIKey is RIJNFBCSLAVWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-17(2)25(29)26-20(5)24-27-21-13-6-7-14-22(21)28(24)15-8-9-16-30-23-18(3)11-10-12-19(23)4/h6-7,10-14,20H,1,8-9,15-16H2,2-5H3,(H,26,29).

What are the key properties of N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16970208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).