(E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide

C28H37N3O2 — CID 16992118

About (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide

(E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide (PubChem CID 16992118) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide
• PubChem CID: 16992118
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide
• SMILES: C/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCCOc1ccc(C(C)C)cc1
• InChI: InChI=1S/C28H37N3O2/c1-4-11-28(32)29-19-9-5-6-14-27-30-25-12-7-8-13-26(25)31(27)20-10-21-33-24-17-15-23(16-18-24)22(2)3/h4,7-8,11-13,15-18,22H,5-6,9-10,14,19-21H2,1-3H3,(H,29,32)/b11-4+
• InChIKey: GRADUCBRNDHZAT-NYYWCZLTSA-N
• XLogP: 6.03
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	6.03
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 (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide?

The IUPAC name of (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide (CID 16992118) is (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide.

What is the SMILES notation for (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide?

The canonical SMILES for (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide is C/C=C/C(=O)NCCCCCc1nc2ccccc2n1CCCOc1ccc(C(C)C)cc1.

What is the InChIKey of (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide?

The InChIKey is GRADUCBRNDHZAT-NYYWCZLTSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-4-11-28(32)29-19-9-5-6-14-27-30-25-12-7-8-13-26(25)31(27)20-10-21-33-24-17-15-23(16-18-24)22(2)3/h4,7-8,11-13,15-18,22H,5-6,9-10,14,19-21H2,1-3H3,(H,29,32)/b11-4+.

What are the key properties of (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide?

(E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide has a molecular weight of 447.62 g/mol, XLogP of 6.03, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]but-2-enamide is sourced from PubChem (CID 16992118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).