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

C27H35N3O2 — CID 16987132

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

(Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide (PubChem CID 16987132) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is (Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
• PubChem CID: 16987132
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: (Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide
• SMILES: C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCCOc1ccccc1C(C)C
• InChI: InChI=1S/C27H35N3O2/c1-4-12-27(31)28-18-11-17-26-29-23-14-6-7-15-24(23)30(26)19-9-10-20-32-25-16-8-5-13-22(25)21(2)3/h4-8,12-16,21H,9-11,17-20H2,1-3H3,(H,28,31)/b12-4-
• InChIKey: DPJXNIJGORKSSH-QCDXTXTGSA-N
• XLogP: 5.64
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.64
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-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide?

The IUPAC name of (Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide (CID 16987132) is (Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide.

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

The canonical SMILES for (Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide is C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCCOc1ccccc1C(C)C.

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

The InChIKey is DPJXNIJGORKSSH-QCDXTXTGSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-4-12-27(31)28-18-11-17-26-29-23-14-6-7-15-24(23)30(26)19-9-10-20-32-25-16-8-5-13-22(25)21(2)3/h4-8,12-16,21H,9-11,17-20H2,1-3H3,(H,28,31)/b12-4-.

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

(Z)-N-[3-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide has a molecular weight of 433.60 g/mol, XLogP of 5.64, 12 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-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]but-2-enamide is sourced from PubChem (CID 16987132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).