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

C25H30ClN3O2 — CID 16987142

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

(Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide (PubChem CID 16987142) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is (Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
• PubChem CID: 16987142
• Molecular Formula: C25H30ClN3O2
• Molecular Weight: 439.99 g/mol
• Exact Mass: 439.20
• IUPAC Name: (Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
• SMILES: C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C25H30ClN3O2/c1-3-9-25(30)27-15-8-12-24-28-22-10-4-5-11-23(22)29(24)16-6-7-17-31-20-13-14-21(26)19(2)18-20/h3-5,9-11,13-14,18H,6-8,12,15-17H2,1-2H3,(H,27,30)/b9-3-
• InChIKey: PJSDBEZQPCYTBB-OQFOIZHKSA-N
• XLogP: 5.48
• 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	439.99
LogP ≤ 5	5.48
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-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide?

The IUPAC name of (Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide (CID 16987142) is (Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide.

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

The canonical SMILES for (Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide is C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCCOc1ccc(Cl)c(C)c1.

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

The InChIKey is PJSDBEZQPCYTBB-OQFOIZHKSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-3-9-25(30)27-15-8-12-24-28-22-10-4-5-11-23(22)29(24)16-6-7-17-31-20-13-14-21(26)19(2)18-20/h3-5,9-11,13-14,18H,6-8,12,15-17H2,1-2H3,(H,27,30)/b9-3-.

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

(Z)-N-[3-[1-[4-(4-chloro-3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide has a molecular weight of 439.99 g/mol, XLogP of 5.48, 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-methylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide is sourced from PubChem (CID 16987142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).