(Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

C27H26ClN3O2 — CID 16970870

About (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide

(Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (PubChem CID 16970870) has the molecular formula C27H26ClN3O2 and a molecular weight of 459.98 g/mol. Its IUPAC name is (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
• PubChem CID: 16970870
• Molecular Formula: C27H26ClN3O2
• Molecular Weight: 459.98 g/mol
• Exact Mass: 459.17
• IUPAC Name: (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide
• SMILES: O=C(/C=C\c1ccccc1)NCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1
• InChI: InChI=1S/C27H26ClN3O2/c28-22-13-15-23(16-14-22)33-19-7-6-18-31-25-11-5-4-10-24(25)30-26(31)20-29-27(32)17-12-21-8-2-1-3-9-21/h1-5,8-17H,6-7,18-20H2,(H,29,32)/b17-12-
• InChIKey: JATFIGORJZHETQ-ATVHPVEESA-N
• XLogP: 5.88
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.98
LogP ≤ 5	5.88
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-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide?

The IUPAC name of (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide (CID 16970870) is (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide.

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

The canonical SMILES for (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is O=C(/C=C\c1ccccc1)NCc1nc2ccccc2n1CCCCOc1ccc(Cl)cc1.

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

The InChIKey is JATFIGORJZHETQ-ATVHPVEESA-N. The full InChI is InChI=1S/C27H26ClN3O2/c28-22-13-15-23(16-14-22)33-19-7-6-18-31-25-11-5-4-10-24(25)30-26(31)20-29-27(32)17-12-21-8-2-1-3-9-21/h1-5,8-17H,6-7,18-20H2,(H,29,32)/b17-12-.

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

(Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide has a molecular weight of 459.98 g/mol, XLogP of 5.88, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[[1-[4-(4-chlorophenoxy)butyl]benzimidazol-2-yl]methyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 16970870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).