N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

C26H34ClN3O2 — CID 16988712

About N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide

N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (PubChem CID 16988712) has the molecular formula C26H34ClN3O2 and a molecular weight of 456.03 g/mol. Its IUPAC name is N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• PubChem CID: 16988712
• Molecular Formula: C26H34ClN3O2
• Molecular Weight: 456.03 g/mol
• Exact Mass: 455.23
• IUPAC Name: N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide
• SMILES: Cc1cc(OCCCn2c(CCCCCNC(=O)C(C)C)nc3ccccc32)ccc1Cl
• InChI: InChI=1S/C26H34ClN3O2/c1-19(2)26(31)28-15-8-4-5-12-25-29-23-10-6-7-11-24(23)30(25)16-9-17-32-21-13-14-22(27)20(3)18-21/h6-7,10-11,13-14,18-19H,4-5,8-9,12,15-17H2,1-3H3,(H,28,31)
• InChIKey: HNVOWFAFHSCLLN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.03
LogP ≤ 5	5.95
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 N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The IUPAC name of N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide (CID 16988712) is N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide.

What is the SMILES notation for N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The canonical SMILES for N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is Cc1cc(OCCCn2c(CCCCCNC(=O)C(C)C)nc3ccccc32)ccc1Cl.

What is the InChIKey of N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

The InChIKey is HNVOWFAFHSCLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O2/c1-19(2)26(31)28-15-8-4-5-12-25-29-23-10-6-7-11-24(23)30(25)16-9-17-32-21-13-14-22(27)20(3)18-21/h6-7,10-11,13-14,18-19H,4-5,8-9,12,15-17H2,1-3H3,(H,28,31).

What are the key properties of N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide?

N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide has a molecular weight of 456.03 g/mol, XLogP of 5.95, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[1-[3-(4-chloro-3-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylpropanamide is sourced from PubChem (CID 16988712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).