N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide

C27H27Cl2N3O3 — CID 16978852

About N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide

N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide (PubChem CID 16978852) has the molecular formula C27H27Cl2N3O3 and a molecular weight of 512.44 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide
• PubChem CID: 16978852
• Molecular Formula: C27H27Cl2N3O3
• Molecular Weight: 512.44 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide
• SMILES: Cc1cc(OCCCn2c(CCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C27H27Cl2N3O3/c1-19-17-22(11-12-23(19)29)34-16-4-15-32-25-6-3-2-5-24(25)31-26(32)13-14-30-27(33)18-35-21-9-7-20(28)8-10-21/h2-3,5-12,17H,4,13-16,18H2,1H3,(H,30,33)
• InChIKey: BYRFQFRAZJURPT-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide?

The IUPAC name of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide (CID 16978852) is N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide.

What is the SMILES notation for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide?

The canonical SMILES for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide is Cc1cc(OCCCn2c(CCNC(=O)COc3ccc(Cl)cc3)nc3ccccc32)ccc1Cl.

What is the InChIKey of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide?

The InChIKey is BYRFQFRAZJURPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c1-19-17-22(11-12-23(19)29)34-16-4-15-32-25-6-3-2-5-24(25)31-26(32)13-14-30-27(33)18-35-21-9-7-20(28)8-10-21/h2-3,5-12,17H,4,13-16,18H2,1H3,(H,30,33).

What are the key properties of N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide?

N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide has a molecular weight of 512.44 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(4-chlorophenoxy)acetamide is sourced from PubChem (CID 16978852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).