2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide

C28H37N3O2 — CID 16988839

About 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide

2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide (PubChem CID 16988839) has the molecular formula C28H37N3O2 and a molecular weight of 447.62 g/mol. Its IUPAC name is 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide.

Molecular Properties

• Compound Name: 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
• PubChem CID: 16988839
• Molecular Formula: C28H37N3O2
• Molecular Weight: 447.62 g/mol
• Exact Mass: 447.29
• IUPAC Name: 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
• SMILES: C=CCc1ccccc1OCCn1c(CCCCCNC(=O)C(C)(C)C)nc2ccccc21
• InChI: InChI=1S/C28H37N3O2/c1-5-13-22-14-8-11-17-25(22)33-21-20-31-24-16-10-9-15-23(24)30-26(31)18-7-6-12-19-29-27(32)28(2,3)4/h5,8-11,14-17H,1,6-7,12-13,18-21H2,2-4H3,(H,29,32)
• InChIKey: IVOYAQYRVIFRKJ-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.62
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide?

The IUPAC name of 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide (CID 16988839) is 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide.

What is the SMILES notation for 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide?

The canonical SMILES for 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide is C=CCc1ccccc1OCCn1c(CCCCCNC(=O)C(C)(C)C)nc2ccccc21.

What is the InChIKey of 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide?

The InChIKey is IVOYAQYRVIFRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O2/c1-5-13-22-14-8-11-17-25(22)33-21-20-31-24-16-10-9-15-23(24)30-26(31)18-7-6-12-19-29-27(32)28(2,3)4/h5,8-11,14-17H,1,6-7,12-13,18-21H2,2-4H3,(H,29,32).

What are the key properties of 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide?

2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide has a molecular weight of 447.62 g/mol, XLogP of 5.72, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-N-[5-[1-[2-(2-prop-2-enylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide is sourced from PubChem (CID 16988839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).