N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide

C28H39N3O2 — CID 16988241

IUPACN-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide
SMILESCCCC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(C)cc1C
InChIInChI=1S/C28H39N3O2/c1-4-12-28(32)29-18-9-5-6-15-27-30-24-13-7-8-14-25(24)31(27)19-10-11-20-33-26-17-16-22(2)21-23(26)3/h7-8,13-14,16-17,21H,4-6,9-12,15,18-20H2,1-3H3,(H,29,32)
InChIKeyHSZIZSUXBUJQRC-UHFFFAOYSA-N
MW449.64 g/mol
LogP6.14
Rot. Bonds14

About N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide

N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide (PubChem CID 16988241) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide.

Molecular Properties

Compound NameN-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide
PubChem CID16988241
Molecular FormulaC28H39N3O2
Molecular Weight449.64 g/mol
Exact Mass449.30
IUPAC NameN-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide
SMILESCCCC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(C)cc1C
InChIInChI=1S/C28H39N3O2/c1-4-12-28(32)29-18-9-5-6-15-27-30-24-13-7-8-14-25(24)31(27)19-10-11-20-33-26-17-16-22(2)21-23(26)3/h7-8,13-14,16-17,21H,4-6,9-12,15,18-20H2,1-3H3,(H,29,32)
InChIKeyHSZIZSUXBUJQRC-UHFFFAOYSA-N
XLogP6.14
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.64
LogP ≤ 56.14
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

N-[5-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988186
N-[5-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]propanamide
CID 16988024
N-[5-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988210
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]-2-(2-methylphenyl)acetamide
CID 16993587
N-[5-[1-[4-(4-methylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988292
2-(2-chlorophenyl)-N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]acetamide
CID 16993749
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992291
N-[5-[1-[2-(2,4-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]acetamide
CID 16987862
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]cyclopropanecarboxamide
CID 16989213
N-[5-[1-[3-(2,4-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]-2-methylprop-2-enamide
CID 16992424
N-[5-[1-[4-(2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988245
N-[5-[1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]butanamide
CID 16988185

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide?
The IUPAC name of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide (CID 16988241) is N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide.
What is the SMILES notation for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide?
The canonical SMILES for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide is CCCC(=O)NCCCCCc1nc2ccccc2n1CCCCOc1ccc(C)cc1C.
What is the InChIKey of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide?
The InChIKey is HSZIZSUXBUJQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-4-12-28(32)29-18-9-5-6-15-27-30-24-13-7-8-14-25(24)31(27)19-10-11-20-33-26-17-16-22(2)21-23(26)3/h7-8,13-14,16-17,21H,4-6,9-12,15,18-20H2,1-3H3,(H,29,32).
What are the key properties of N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide?
N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide has a molecular weight of 449.64 g/mol, XLogP of 6.14, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[4-(2,4-dimethylphenoxy)butyl]benzimidazol-2-yl]pentyl]butanamide is sourced from PubChem (CID 16988241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).