(Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide

C26H32ClN3O2 — CID 16987180

About (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide

(Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide (PubChem CID 16987180) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
• PubChem CID: 16987180
• Molecular Formula: C26H32ClN3O2
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.22
• IUPAC Name: (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
• SMILES: C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C26H32ClN3O2/c1-4-10-25(31)28-14-9-13-24-29-22-11-5-6-12-23(22)30(24)15-7-8-16-32-21-17-19(2)26(27)20(3)18-21/h4-6,10-12,17-18H,7-9,13-16H2,1-3H3,(H,28,31)/b10-4-
• InChIKey: HVIRRYNVLMYJLW-WMZJFQQLSA-N
• XLogP: 5.79
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	5.79
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 (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide?

The IUPAC name of (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide (CID 16987180) is (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide.

What is the SMILES notation for (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide?

The canonical SMILES for (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide is C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCCOc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide?

The InChIKey is HVIRRYNVLMYJLW-WMZJFQQLSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-4-10-25(31)28-14-9-13-24-29-22-11-5-6-12-23(22)30(24)15-7-8-16-32-21-17-19(2)26(27)20(3)18-21/h4-6,10-12,17-18H,7-9,13-16H2,1-3H3,(H,28,31)/b10-4-.

What are the key properties of (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide?

(Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide has a molecular weight of 454.01 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-[1-[4-(4-chloro-3,5-dimethylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide is sourced from PubChem (CID 16987180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).