(E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide

C32H37N3O2 — CID 16992726

About (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide

(E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide (PubChem CID 16992726) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• PubChem CID: 16992726
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide
• SMILES: CC(C)c1ccccc1OCCn1c(CCCCCNC(=O)/C=C/c2ccccc2)nc2ccccc21
• InChI: InChI=1S/C32H37N3O2/c1-25(2)27-15-8-11-18-30(27)37-24-23-35-29-17-10-9-16-28(29)34-31(35)19-7-4-12-22-33-32(36)21-20-26-13-5-3-6-14-26/h3,5-6,8-11,13-18,20-21,25H,4,7,12,19,22-24H2,1-2H3,(H,33,36)/b21-20+
• InChIKey: UCNVSEOKAYHPFI-QZQOTICOSA-N
• XLogP: 6.78
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.78
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)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The IUPAC name of (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide (CID 16992726) is (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide.

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

The canonical SMILES for (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide is CC(C)c1ccccc1OCCn1c(CCCCCNC(=O)/C=C/c2ccccc2)nc2ccccc21.

What is the InChIKey of (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide?

The InChIKey is UCNVSEOKAYHPFI-QZQOTICOSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-25(2)27-15-8-11-18-30(27)37-24-23-35-29-17-10-9-16-28(29)34-31(35)19-7-4-12-22-33-32(36)21-20-26-13-5-3-6-14-26/h3,5-6,8-11,13-18,20-21,25H,4,7,12,19,22-24H2,1-2H3,(H,33,36)/b21-20+.

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

(E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide has a molecular weight of 495.67 g/mol, XLogP of 6.78, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-phenyl-N-[5-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]prop-2-enamide is sourced from PubChem (CID 16992726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).