4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide

C23H26BrN3O — CID 16991539

IUPAC4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide
SMILESC=C(C)Cn1c(CCCCCNC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C23H26BrN3O/c1-17(2)16-27-21-9-6-5-8-20(21)26-22(27)10-4-3-7-15-25-23(28)18-11-13-19(24)14-12-18/h5-6,8-9,11-14H,1,3-4,7,10,15-16H2,2H3,(H,25,28)
InChIKeyURXXTAUWJQHYFH-UHFFFAOYSA-N
MW440.39 g/mol
LogP5.52
Rot. Bonds9

About 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide

4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991539) has the molecular formula C23H26BrN3O and a molecular weight of 440.39 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide
PubChem CID16991539
Molecular FormulaC23H26BrN3O
Molecular Weight440.39 g/mol
Exact Mass439.13
IUPAC Name4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide
SMILESC=C(C)Cn1c(CCCCCNC(=O)c2ccc(Br)cc2)nc2ccccc21
InChIInChI=1S/C23H26BrN3O/c1-17(2)16-27-21-9-6-5-8-20(21)26-22(27)10-4-3-7-15-25-23(28)18-11-13-19(24)14-12-18/h5-6,8-9,11-14H,1,3-4,7,10,15-16H2,2H3,(H,25,28)
InChIKeyURXXTAUWJQHYFH-UHFFFAOYSA-N
XLogP5.52
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.39
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[5-(1-propylbenzimidazol-2-yl)pentyl]benzamide
CID 16991537
4-bromo-N-[[1-(2-methylprop-2-enyl)benzimidazol-2-yl]methyl]benzamide
CID 17009142
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-4-bromobenzamide
CID 16991556
4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991580
N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991895
4-fluoro-N-[2-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]ethyl]benzamide
CID 751338
4-bromo-N-[5-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991607
4-bromo-N-[3-[1-(3-phenylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16984758
4-bromo-N-[5-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991579
4-bromo-N-[2-[1-[2-(diethylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977560
N-[5-(1-ethylbenzimidazol-2-yl)pentyl]benzamide
CID 16989267
4-bromo-N-[5-[1-[3-(3,5-dimethylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991626

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide?
The IUPAC name of 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide (CID 16991539) is 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide is C=C(C)Cn1c(CCCCCNC(=O)c2ccc(Br)cc2)nc2ccccc21.
What is the InChIKey of 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide?
The InChIKey is URXXTAUWJQHYFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O/c1-17(2)16-27-21-9-6-5-8-20(21)26-22(27)10-4-3-7-15-25-23(28)18-11-13-19(24)14-12-18/h5-6,8-9,11-14H,1,3-4,7,10,15-16H2,2H3,(H,25,28).
What are the key properties of 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide?
4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 440.39 g/mol, XLogP of 5.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).