4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

C27H28ClN3O3 — CID 16984607

About 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide

4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984607) has the molecular formula C27H28ClN3O3 and a molecular weight of 477.99 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984607
• Molecular Formula: C27H28ClN3O3
• Molecular Weight: 477.99 g/mol
• Exact Mass: 477.18
• IUPAC Name: 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: CCOc1ccccc1OCCn1c(CCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C27H28ClN3O3/c1-2-33-24-10-5-6-11-25(24)34-19-18-31-23-9-4-3-8-22(23)30-26(31)12-7-17-29-27(32)20-13-15-21(28)16-14-20/h3-6,8-11,13-16H,2,7,12,17-19H2,1H3,(H,29,32)
• InChIKey: WWHJQWAMUQTTHD-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 65.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.99
LogP ≤ 5	5.53
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 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16984607) is 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is CCOc1ccccc1OCCn1c(CCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21.

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

The InChIKey is WWHJQWAMUQTTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O3/c1-2-33-24-10-5-6-11-25(24)34-19-18-31-23-9-4-3-8-22(23)30-26(31)12-7-17-29-27(32)20-13-15-21(28)16-14-20/h3-6,8-11,13-16H,2,7,12,17-19H2,1H3,(H,29,32).

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

4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 477.99 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[1-[2-(2-ethoxyphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).