N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide

C26H33N3O2 — CID 16970065

About N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide

N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide (PubChem CID 16970065) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
• PubChem CID: 16970065
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide
• SMILES: C=CC(=O)NC(C)c1nc2ccccc2n1CCCCOc1ccc(C(C)CC)cc1
• InChI: InChI=1S/C26H33N3O2/c1-5-19(3)21-13-15-22(16-14-21)31-18-10-9-17-29-24-12-8-7-11-23(24)28-26(29)20(4)27-25(30)6-2/h6-8,11-16,19-20H,2,5,9-10,17-18H2,1,3-4H3,(H,27,30)
• InChIKey: VCFVFMWBVQKXDM-UHFFFAOYSA-N
• XLogP: 5.77
• 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	5.77
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-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

The IUPAC name of N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide (CID 16970065) is N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide.

What is the SMILES notation for N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

The canonical SMILES for N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide is C=CC(=O)NC(C)c1nc2ccccc2n1CCCCOc1ccc(C(C)CC)cc1.

What is the InChIKey of N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

The InChIKey is VCFVFMWBVQKXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-5-19(3)21-13-15-22(16-14-21)31-18-10-9-17-29-24-12-8-7-11-23(24)28-26(29)20(4)27-25(30)6-2/h6-8,11-16,19-20H,2,5,9-10,17-18H2,1,3-4H3,(H,27,30).

What are the key properties of N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide?

N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide has a molecular weight of 419.57 g/mol, XLogP of 5.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 16970065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).