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

C34H41N3O2 — CID 16992751

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

(E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (PubChem CID 16992751) has the molecular formula C34H41N3O2 and a molecular weight of 523.72 g/mol. Its IUPAC name is (E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• PubChem CID: 16992751
• Molecular Formula: C34H41N3O2
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.32
• IUPAC Name: (E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide
• SMILES: Cc1ccc(C(C)C)c(OCCCn2c(CCCCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1
• InChI: InChI=1S/C34H41N3O2/c1-26(2)29-20-18-27(3)25-32(29)39-24-12-23-37-31-16-10-9-15-30(31)36-33(37)17-8-5-11-22-35-34(38)21-19-28-13-6-4-7-14-28/h4,6-7,9-10,13-16,18-21,25-26H,5,8,11-12,17,22-24H2,1-3H3,(H,35,38)/b21-19+
• InChIKey: KDNAGQIMAVJUNC-XUTLUUPISA-N
• XLogP: 7.48
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	7.48
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 (E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide (CID 16992751) is (E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is Cc1ccc(C(C)C)c(OCCCn2c(CCCCCNC(=O)/C=C/c3ccccc3)nc3ccccc32)c1.

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

The InChIKey is KDNAGQIMAVJUNC-XUTLUUPISA-N. The full InChI is InChI=1S/C34H41N3O2/c1-26(2)29-20-18-27(3)25-32(29)39-24-12-23-37-31-16-10-9-15-30(31)36-33(37)17-8-5-11-22-35-34(38)21-19-28-13-6-4-7-14-28/h4,6-7,9-10,13-16,18-21,25-26H,5,8,11-12,17,22-24H2,1-3H3,(H,35,38)/b21-19+.

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

(E)-N-[5-[1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide has a molecular weight of 523.72 g/mol, XLogP of 7.48, 14 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-(5-methyl-2-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16992751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).