N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide

C26H33N3O2 — CID 16986778

About N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide

N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986778) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
• PubChem CID: 16986778
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCc1nc2ccccc2n1CCCOc1cc(C)ccc1C(C)C
• InChI: InChI=1S/C26H33N3O2/c1-5-26(30)27-15-8-12-25-28-22-10-6-7-11-23(22)29(25)16-9-17-31-24-18-20(4)13-14-21(24)19(2)3/h5-7,10-11,13-14,18-19H,1,8-9,12,15-17H2,2-4H3,(H,27,30)
• InChIKey: MVZHBGZIYGYJEI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.17
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-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide?

The IUPAC name of N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986778) is N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide.

What is the SMILES notation for N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide?

The canonical SMILES for N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=CC(=O)NCCCc1nc2ccccc2n1CCCOc1cc(C)ccc1C(C)C.

What is the InChIKey of N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide?

The InChIKey is MVZHBGZIYGYJEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-5-26(30)27-15-8-12-25-28-22-10-6-7-11-23(22)29(25)16-9-17-31-24-18-20(4)13-14-21(24)19(2)3/h5-7,10-11,13-14,18-19H,1,8-9,12,15-17H2,2-4H3,(H,27,30).

What are the key properties of N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide?

N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).