N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide

C28H30ClN3O2 — CID 16982596

About N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide

N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide (PubChem CID 16982596) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide.

Molecular Properties

• Compound Name: N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
• PubChem CID: 16982596
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide
• SMILES: Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2ccc(Cl)cc2)c(C)c1
• InChI: InChI=1S/C28H30ClN3O2/c1-20-10-15-24(21(2)19-20)28(33)30-16-5-9-27-31-25-7-3-4-8-26(25)32(27)17-6-18-34-23-13-11-22(29)12-14-23/h3-4,7-8,10-15,19H,5-6,9,16-18H2,1-2H3,(H,30,33)
• InChIKey: XSQCNYPSJAZGTR-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.02
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

The IUPAC name of N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide (CID 16982596) is N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide.

What is the SMILES notation for N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

The canonical SMILES for N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide is Cc1ccc(C(=O)NCCCc2nc3ccccc3n2CCCOc2ccc(Cl)cc2)c(C)c1.

What is the InChIKey of N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

The InChIKey is XSQCNYPSJAZGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O2/c1-20-10-15-24(21(2)19-20)28(33)30-16-5-9-27-31-25-7-3-4-8-26(25)32(27)17-6-18-34-23-13-11-22(29)12-14-23/h3-4,7-8,10-15,19H,5-6,9,16-18H2,1-2H3,(H,30,33).

What are the key properties of N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide?

N-[3-[1-[3-(4-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide has a molecular weight of 476.02 g/mol, XLogP of 6.14, 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-chlorophenoxy)propyl]benzimidazol-2-yl]propyl]-2,4-dimethylbenzamide is sourced from PubChem (CID 16982596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).