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

C27H28ClN3O2 — CID 16977974

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

3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (PubChem CID 16977974) has the molecular formula C27H28ClN3O2 and a molecular weight of 461.99 g/mol. Its IUPAC name is 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• PubChem CID: 16977974
• Molecular Formula: C27H28ClN3O2
• Molecular Weight: 461.99 g/mol
• Exact Mass: 461.19
• IUPAC Name: 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
• SMILES: Cc1ccc(C)c(OCCCn2c(CCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1
• InChI: InChI=1S/C27H28ClN3O2/c1-19-11-12-20(2)25(17-19)33-16-6-15-31-24-10-4-3-9-23(24)30-26(31)13-14-29-27(32)21-7-5-8-22(28)18-21/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H,29,32)
• InChIKey: IBBMVONYZGKWNT-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.99
LogP ≤ 5	5.75
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 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide?

The IUPAC name of 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide (CID 16977974) is 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide.

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

The canonical SMILES for 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is Cc1ccc(C)c(OCCCn2c(CCNC(=O)c3cccc(Cl)c3)nc3ccccc32)c1.

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

The InChIKey is IBBMVONYZGKWNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O2/c1-19-11-12-20(2)25(17-19)33-16-6-15-31-24-10-4-3-9-23(24)30-26(31)13-14-29-27(32)21-7-5-8-22(28)18-21/h3-5,7-12,17-18H,6,13-16H2,1-2H3,(H,29,32).

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

3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide has a molecular weight of 461.99 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[2-[1-[3-(2,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide is sourced from PubChem (CID 16977974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).