N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

C26H32ClN3O2 — CID 16968304

About N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide

N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (PubChem CID 16968304) has the molecular formula C26H32ClN3O2 and a molecular weight of 454.01 g/mol. Its IUPAC name is N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

Molecular Properties

• Compound Name: N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• PubChem CID: 16968304
• Molecular Formula: C26H32ClN3O2
• Molecular Weight: 454.01 g/mol
• Exact Mass: 453.22
• IUPAC Name: N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
• SMILES: Cc1cc(OCCn2c(C(C)NC(=O)C3CCCCC3)nc3ccccc32)cc(C)c1Cl
• InChI: InChI=1S/C26H32ClN3O2/c1-17-15-21(16-18(2)24(17)27)32-14-13-30-23-12-8-7-11-22(23)29-25(30)19(3)28-26(31)20-9-5-4-6-10-20/h7-8,11-12,15-16,19-20H,4-6,9-10,13-14H2,1-3H3,(H,28,31)
• InChIKey: VGAUEVQFTAFJAJ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The IUPAC name of N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide (CID 16968304) is N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide.

What is the SMILES notation for N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The canonical SMILES for N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is Cc1cc(OCCn2c(C(C)NC(=O)C3CCCCC3)nc3ccccc32)cc(C)c1Cl.

What is the InChIKey of N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

The InChIKey is VGAUEVQFTAFJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN3O2/c1-17-15-21(16-18(2)24(17)27)32-14-13-30-23-12-8-7-11-22(23)29-25(30)19(3)28-26(31)20-9-5-4-6-10-20/h7-8,11-12,15-16,19-20H,4-6,9-10,13-14H2,1-3H3,(H,28,31).

What are the key properties of N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide?

N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide has a molecular weight of 454.01 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide is sourced from PubChem (CID 16968304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).