N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

C27H35N3O2 — CID 16975083

About N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 16975083) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 16975083
• Molecular Formula: C27H35N3O2
• Molecular Weight: 433.60 g/mol
• Exact Mass: 433.27
• IUPAC Name: N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• SMILES: Cc1cccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1C
• InChI: InChI=1S/C27H35N3O2/c1-20-10-8-15-25(21(20)2)32-19-9-18-30-24-14-7-6-13-23(24)29-26(30)16-17-28-27(31)22-11-4-3-5-12-22/h6-8,10,13-15,22H,3-5,9,11-12,16-19H2,1-2H3,(H,28,31)
• InChIKey: UYVBNUQALVQIEF-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.60
LogP ≤ 5	5.36
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-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (CID 16975083) is N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is Cc1cccc(OCCCn2c(CCNC(=O)C3CCCCC3)nc3ccccc32)c1C.

What is the InChIKey of N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is UYVBNUQALVQIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20-10-8-15-25(21(20)2)32-19-9-18-30-24-14-7-6-13-23(24)29-26(30)16-17-28-27(31)22-11-4-3-5-12-22/h6-8,10,13-15,22H,3-5,9,11-12,16-19H2,1-2H3,(H,28,31).

What are the key properties of N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 433.60 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 16975083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).