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

C28H30ClN3O2 — CID 16984605

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

4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (PubChem CID 16984605) has the molecular formula C28H30ClN3O2 and a molecular weight of 476.02 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• PubChem CID: 16984605
• Molecular Formula: C28H30ClN3O2
• Molecular Weight: 476.02 g/mol
• Exact Mass: 475.20
• IUPAC Name: 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide
• SMILES: CC(C)c1ccccc1OCCn1c(CCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21
• InChI: InChI=1S/C28H30ClN3O2/c1-20(2)23-8-3-6-11-26(23)34-19-18-32-25-10-5-4-9-24(25)31-27(32)12-7-17-30-28(33)21-13-15-22(29)16-14-21/h3-6,8-11,13-16,20H,7,12,17-19H2,1-2H3,(H,30,33)
• InChIKey: XKYHDTAQTWRXIQ-UHFFFAOYSA-N
• XLogP: 6.25
• 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	6.25
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 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide?

The IUPAC name of 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide (CID 16984605) is 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide.

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

The canonical SMILES for 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is CC(C)c1ccccc1OCCn1c(CCCNC(=O)c2ccc(Cl)cc2)nc2ccccc21.

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

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

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

4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide has a molecular weight of 476.02 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[3-[1-[2-(2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]propyl]benzamide is sourced from PubChem (CID 16984605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).