2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide

C26H35N3O2 — CID 16969396

About 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide

2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide (PubChem CID 16969396) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
• PubChem CID: 16969396
• Molecular Formula: C26H35N3O2
• Molecular Weight: 421.59 g/mol
• Exact Mass: 421.27
• IUPAC Name: 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
• SMILES: CC(C)c1ccc(OCCCn2c(C(C)NC(=O)C(C)(C)C)nc3ccccc32)cc1
• InChI: InChI=1S/C26H35N3O2/c1-18(2)20-12-14-21(15-13-20)31-17-9-16-29-23-11-8-7-10-22(23)28-24(29)19(3)27-25(30)26(4,5)6/h7-8,10-15,18-19H,9,16-17H2,1-6H3,(H,27,30)
• InChIKey: PUJCSFGFAOUZNY-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.59
LogP ≤ 5	5.85
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 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide (CID 16969396) is 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide.

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

The canonical SMILES for 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide is CC(C)c1ccc(OCCCn2c(C(C)NC(=O)C(C)(C)C)nc3ccccc32)cc1.

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

The InChIKey is PUJCSFGFAOUZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O2/c1-18(2)20-12-14-21(15-13-20)31-17-9-16-29-23-11-8-7-10-22(23)28-24(29)19(3)27-25(30)26(4,5)6/h7-8,10-15,18-19H,9,16-17H2,1-6H3,(H,27,30).

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

2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide has a molecular weight of 421.59 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[1-[1-[3-(4-propan-2-ylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide is sourced from PubChem (CID 16969396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).