N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide

C28H39N3O2 — CID 16988521

IUPACN-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCOc1cc(C)cc(C)c1
InChIInChI=1S/C28H39N3O2/c1-5-23(6-2)28(32)29-15-11-7-8-14-27-30-25-12-9-10-13-26(25)31(27)16-17-33-24-19-21(3)18-22(4)20-24/h9-10,12-13,18-20,23H,5-8,11,14-17H2,1-4H3,(H,29,32)
InChIKeyOQMWPOMBVQGGAO-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.00
Rot. Bonds13

About N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide

N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (PubChem CID 16988521) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.

Molecular Properties

Compound NameN-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
PubChem CID16988521
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
SMILESCCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCOc1cc(C)cc(C)c1
InChIInChI=1S/C28H39N3O2/c1-5-23(6-2)28(32)29-15-11-7-8-14-27-30-25-12-9-10-13-26(25)31(27)16-17-33-24-19-21(3)18-22(4)20-24/h9-10,12-13,18-20,23H,5-8,11,14-17H2,1-4H3,(H,29,32)
InChIKeyOQMWPOMBVQGGAO-UHFFFAOYSA-N
XLogP6.00
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-[3-[1-[2-(3-methylphenoxy)ethyl]benzimidazol-2-yl]propyl]butanamide
CID 16981010
N-[5-[1-[2-(4-chloro-3-methylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide
CID 16988523
2-ethyl-N-[3-[1-[4-(3-methylphenoxy)butyl]benzimidazol-2-yl]propyl]butanamide
CID 16981065
2-ethyl-N-[3-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]propyl]butanamide
CID 16981036
2-ethyl-N-[5-[1-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988513
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-methoxyacetamide
CID 16988359
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-4-methoxybenzamide
CID 16991275
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-(4-methoxyphenyl)acetamide
CID 16994029
2-ethyl-N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]butanamide
CID 16974759
N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987900
2-ethyl-N-[3-[1-(3-phenoxypropyl)benzimidazol-2-yl]propyl]butanamide
CID 16981023
N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2,2-dimethylpropanamide
CID 16988872

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?
The IUPAC name of N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide (CID 16988521) is N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide.
What is the SMILES notation for N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?
The canonical SMILES for N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide is CCC(CC)C(=O)NCCCCCc1nc2ccccc2n1CCOc1cc(C)cc(C)c1.
What is the InChIKey of N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?
The InChIKey is OQMWPOMBVQGGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-5-23(6-2)28(32)29-15-11-7-8-14-27-30-25-12-9-10-13-26(25)31(27)16-17-33-24-19-21(3)18-22(4)20-24/h9-10,12-13,18-20,23H,5-8,11,14-17H2,1-4H3,(H,29,32).
What are the key properties of N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide?
N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide has a molecular weight of 449.64 g/mol, XLogP of 6.00, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[2-(3,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-2-ethylbutanamide is sourced from PubChem (CID 16988521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).