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

C26H33N3O2 — CID 16986941

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

2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide (PubChem CID 16986941) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide.

Molecular Properties

• Compound Name: 2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
• PubChem CID: 16986941
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: 2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide
• SMILES: C=C(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccccc1C(C)C
• InChI: InChI=1S/C26H33N3O2/c1-19(2)21-11-5-8-14-24(21)31-18-10-17-29-23-13-7-6-12-22(23)28-25(29)15-9-16-27-26(30)20(3)4/h5-8,11-14,19H,3,9-10,15-18H2,1-2,4H3,(H,27,30)
• InChIKey: WNSQXIBFPAMNIG-UHFFFAOYSA-N
• XLogP: 5.25
• 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	5.25
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-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide?

The IUPAC name of 2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide (CID 16986941) is 2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide.

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

The canonical SMILES for 2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide is C=C(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1ccccc1C(C)C.

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

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

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

2-methyl-N-[3-[1-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 5.25, 11 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-[3-(2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]propyl]prop-2-enamide is sourced from PubChem (CID 16986941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).