N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide

C25H30ClN3O2 — CID 16986950

About N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide

N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide (PubChem CID 16986950) has the molecular formula C25H30ClN3O2 and a molecular weight of 439.99 g/mol. Its IUPAC name is N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
• PubChem CID: 16986950
• Molecular Formula: C25H30ClN3O2
• Molecular Weight: 439.99 g/mol
• Exact Mass: 439.20
• IUPAC Name: N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C25H30ClN3O2/c1-17(2)25(30)27-12-7-11-23-28-21-9-5-6-10-22(21)29(23)13-8-14-31-20-15-18(3)24(26)19(4)16-20/h5-6,9-10,15-16H,1,7-8,11-14H2,2-4H3,(H,27,30)
• InChIKey: YJJNJEAAGHBILK-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.99
LogP ≤ 5	5.40
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 N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?

The IUPAC name of N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide (CID 16986950) is N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCc1nc2ccccc2n1CCCOc1cc(C)c(Cl)c(C)c1.

What is the InChIKey of N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?

The InChIKey is YJJNJEAAGHBILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O2/c1-17(2)25(30)27-12-7-11-23-28-21-9-5-6-10-22(21)29(23)13-8-14-31-20-15-18(3)24(26)19(4)16-20/h5-6,9-10,15-16H,1,7-8,11-14H2,2-4H3,(H,27,30).

What are the key properties of N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide?

N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide has a molecular weight of 439.99 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 16986950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).