N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide

C27H35N3O2 — CID 16992291

About N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide

N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (PubChem CID 16992291) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• PubChem CID: 16992291
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• SMILES: C=CC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(C)cc1C
• InChI: InChI=1S/C27H35N3O2/c1-4-27(31)28-17-9-5-6-14-26-29-23-12-7-8-13-24(23)30(26)18-10-11-19-32-25-16-15-21(2)20-22(25)3/h4,7-8,12-13,15-16,20H,1,5-6,9-11,14,17-19H2,2-3H3,(H,28,31)
• InChIKey: PBZZVXUEEPTCBU-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.53
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-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The IUPAC name of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide (CID 16992291) is N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

What is the SMILES notation for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The canonical SMILES for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide is C=CC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(C)cc1C.

What is the InChIKey of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The InChIKey is PBZZVXUEEPTCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-4-27(31)28-17-9-5-6-14-26-29-23-12-7-8-13-24(23)30(26)18-10-11-19-32-25-16-15-21(2)20-22(25)3/h4,7-8,12-13,15-16,20H,1,5-6,9-11,14,17-19H2,2-3H3,(H,28,31).

What are the key properties of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide has a molecular weight of 433.60 g/mol, XLogP of 5.53, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 16992291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).