N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

C27H35N3O2 — CID 16970226

About N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide

N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (PubChem CID 16970226) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
• PubChem CID: 16970226
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NC(C)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C27H35N3O2/c1-19(2)26(31)28-20(3)25-29-23-11-7-8-12-24(23)30(25)17-9-10-18-32-22-15-13-21(14-16-22)27(4,5)6/h7-8,11-16,20H,1,9-10,17-18H2,2-6H3,(H,28,31)
• InChIKey: FTMHUEGWURRCKG-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.95
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-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide?

The IUPAC name of N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide (CID 16970226) is N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide.

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

The canonical SMILES for N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is C=C(C)C(=O)NC(C)c1nc2ccccc2n1CCCCOc1ccc(C(C)(C)C)cc1.

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

The InChIKey is FTMHUEGWURRCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-19(2)26(31)28-20(3)25-29-23-11-7-8-12-24(23)30(25)17-9-10-18-32-22-15-13-21(14-16-22)27(4,5)6/h7-8,11-16,20H,1,9-10,17-18H2,2-6H3,(H,28,31).

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

N-[1-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide has a molecular weight of 433.60 g/mol, XLogP of 5.95, 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-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16970226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).