2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide

C25H31N3O2 — CID 16986915

About 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide

2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986915) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
• PubChem CID: 16986915
• Molecular Formula: C25H31N3O2
• Molecular Weight: 405.54 g/mol
• Exact Mass: 405.24
• IUPAC Name: 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide
• SMILES: C=C(C)C(=O)NCCCc1nc2ccccc2n1CCOc1ccccc1C(C)C
• InChI: InChI=1S/C25H31N3O2/c1-18(2)20-10-5-8-13-23(20)30-17-16-28-22-12-7-6-11-21(22)27-24(28)14-9-15-26-25(29)19(3)4/h5-8,10-13,18H,3,9,14-17H2,1-2,4H3,(H,26,29)
• InChIKey: SEBLICKSUUVNAR-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.54
LogP ≤ 5	4.86
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 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986915) is 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide.

What is the SMILES notation for 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?

The canonical SMILES for 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=C(C)C(=O)NCCCc1nc2ccccc2n1CCOc1ccccc1C(C)C.

What is the InChIKey of 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?

The InChIKey is SEBLICKSUUVNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-18(2)20-10-5-8-13-23(20)30-17-16-28-22-12-7-6-11-21(22)27-24(28)14-9-15-26-25(29)19(3)4/h5-8,10-13,18H,3,9,14-17H2,1-2,4H3,(H,26,29).

What are the key properties of 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide?

2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 405.54 g/mol, XLogP of 4.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).