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

C24H30ClN3O2 — CID 16968785

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

N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide (PubChem CID 16968785) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide.

Molecular Properties

• Compound Name: N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
• PubChem CID: 16968785
• Molecular Formula: C24H30ClN3O2
• Molecular Weight: 427.98 g/mol
• Exact Mass: 427.20
• IUPAC Name: N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide
• SMILES: CCCC(=O)NC(C)c1nc2ccccc2n1CCCOc1cc(C)c(Cl)c(C)c1
• InChI: InChI=1S/C24H30ClN3O2/c1-5-9-22(29)26-18(4)24-27-20-10-6-7-11-21(20)28(24)12-8-13-30-19-14-16(2)23(25)17(3)15-19/h6-7,10-11,14-15,18H,5,8-9,12-13H2,1-4H3,(H,26,29)
• InChIKey: CJNHVLWSKZMNJB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 56.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.98
LogP ≤ 5	5.75
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-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide?

The IUPAC name of N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide (CID 16968785) is N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide.

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

The canonical SMILES for N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide is CCCC(=O)NC(C)c1nc2ccccc2n1CCCOc1cc(C)c(Cl)c(C)c1.

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

The InChIKey is CJNHVLWSKZMNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O2/c1-5-9-22(29)26-18(4)24-27-20-10-6-7-11-21(20)28(24)12-8-13-30-19-14-16(2)23(25)17(3)15-19/h6-7,10-11,14-15,18H,5,8-9,12-13H2,1-4H3,(H,26,29).

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

N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide has a molecular weight of 427.98 g/mol, XLogP of 5.75, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[1-[3-(4-chloro-3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]butanamide is sourced from PubChem (CID 16968785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).