(Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide

C24H28ClN3O2 — CID 16987113

About (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide

(Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide (PubChem CID 16987113) has the molecular formula C24H28ClN3O2 and a molecular weight of 425.96 g/mol. Its IUPAC name is (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
• PubChem CID: 16987113
• Molecular Formula: C24H28ClN3O2
• Molecular Weight: 425.96 g/mol
• Exact Mass: 425.19
• IUPAC Name: (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide
• SMILES: C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1
• InChI: InChI=1S/C24H28ClN3O2/c1-3-8-24(29)26-14-6-11-23-27-21-9-4-5-10-22(21)28(23)15-7-16-30-19-12-13-20(25)18(2)17-19/h3-5,8-10,12-13,17H,6-7,11,14-16H2,1-2H3,(H,26,29)/b8-3-
• InChIKey: IPTNDMNTUPXQGC-BAQGIRSFSA-N
• XLogP: 5.09
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.96
LogP ≤ 5	5.09
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-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide?

The IUPAC name of (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide (CID 16987113) is (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide.

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

The canonical SMILES for (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide is C/C=C\C(=O)NCCCc1nc2ccccc2n1CCCOc1ccc(Cl)c(C)c1.

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

The InChIKey is IPTNDMNTUPXQGC-BAQGIRSFSA-N. The full InChI is InChI=1S/C24H28ClN3O2/c1-3-8-24(29)26-14-6-11-23-27-21-9-4-5-10-22(21)28(23)15-7-16-30-19-12-13-20(25)18(2)17-19/h3-5,8-10,12-13,17H,6-7,11,14-16H2,1-2H3,(H,26,29)/b8-3-.

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

(Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide has a molecular weight of 425.96 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[3-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]but-2-enamide is sourced from PubChem (CID 16987113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).