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

C33H39N3O2 — CID 16986189

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

(Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (PubChem CID 16986189) has the molecular formula C33H39N3O2 and a molecular weight of 509.69 g/mol. Its IUPAC name is (Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
• PubChem CID: 16986189
• Molecular Formula: C33H39N3O2
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.30
• IUPAC Name: (Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide
• SMILES: CCC(C)c1ccc(OCCCCn2c(CCCNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1
• InChI: InChI=1S/C33H39N3O2/c1-3-26(2)28-18-20-29(21-19-28)38-25-10-9-24-36-31-15-8-7-14-30(31)35-32(36)16-11-23-34-33(37)22-17-27-12-5-4-6-13-27/h4-8,12-15,17-22,26H,3,9-11,16,23-25H2,1-2H3,(H,34,37)/b22-17-
• InChIKey: TTZPPWWOXLNLMM-XLNRJJMWSA-N
• XLogP: 7.17
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.69
LogP ≤ 5	7.17
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-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide (CID 16986189) is (Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is CCC(C)c1ccc(OCCCCn2c(CCCNC(=O)/C=C\c3ccccc3)nc3ccccc32)cc1.

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

The InChIKey is TTZPPWWOXLNLMM-XLNRJJMWSA-N. The full InChI is InChI=1S/C33H39N3O2/c1-3-26(2)28-18-20-29(21-19-28)38-25-10-9-24-36-31-15-8-7-14-30(31)35-32(36)16-11-23-34-33(37)22-17-27-12-5-4-6-13-27/h4-8,12-15,17-22,26H,3,9-11,16,23-25H2,1-2H3,(H,34,37)/b22-17-.

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

(Z)-N-[3-[1-[4-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide has a molecular weight of 509.69 g/mol, XLogP of 7.17, 14 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-(4-butan-2-ylphenoxy)butyl]benzimidazol-2-yl]propyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16986189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).