N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide

C28H29Cl2N3O2 — CID 16979319

About N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide

N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide (PubChem CID 16979319) has the molecular formula C28H29Cl2N3O2 and a molecular weight of 510.47 g/mol. Its IUPAC name is N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide
• PubChem CID: 16979319
• Molecular Formula: C28H29Cl2N3O2
• Molecular Weight: 510.47 g/mol
• Exact Mass: 509.16
• IUPAC Name: N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide
• SMILES: Cc1cc(OCCCn2c(CCNC(=O)Cc3ccccc3Cl)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C28H29Cl2N3O2/c1-19-16-22(17-20(2)28(19)30)35-15-7-14-33-25-11-6-5-10-24(25)32-26(33)12-13-31-27(34)18-21-8-3-4-9-23(21)29/h3-6,8-11,16-17H,7,12-15,18H2,1-2H3,(H,31,34)
• InChIKey: GJXJYWCKNZWYOC-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.47
LogP ≤ 5	6.33
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-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide?

The IUPAC name of N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide (CID 16979319) is N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide.

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

The canonical SMILES for N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide is Cc1cc(OCCCn2c(CCNC(=O)Cc3ccccc3Cl)nc3ccccc32)cc(C)c1Cl.

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

The InChIKey is GJXJYWCKNZWYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N3O2/c1-19-16-22(17-20(2)28(19)30)35-15-7-14-33-25-11-6-5-10-24(25)32-26(33)12-13-31-27(34)18-21-8-3-4-9-23(21)29/h3-6,8-11,16-17H,7,12-15,18H2,1-2H3,(H,31,34).

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

N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide has a molecular weight of 510.47 g/mol, XLogP of 6.33, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-(2-chlorophenyl)acetamide is sourced from PubChem (CID 16979319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).