N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide

C27H28BrN3O — CID 16990274

IUPACN-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C27H28BrN3O/c1-20-9-7-11-22(17-20)27(32)29-16-6-2-3-15-26-30-24-13-4-5-14-25(24)31(26)19-21-10-8-12-23(28)18-21/h4-5,7-14,17-18H,2-3,6,15-16,19H2,1H3,(H,29,32)
InChIKeyZFZKFGVCEJSMLG-UHFFFAOYSA-N
MW490.45 g/mol
LogP6.30
Rot. Bonds9

About N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide

N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide (PubChem CID 16990274) has the molecular formula C27H28BrN3O and a molecular weight of 490.45 g/mol. Its IUPAC name is N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
PubChem CID16990274
Molecular FormulaC27H28BrN3O
Molecular Weight490.45 g/mol
Exact Mass489.14
IUPAC NameN-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2cccc(Br)c2)c1
InChIInChI=1S/C27H28BrN3O/c1-20-9-7-11-22(17-20)27(32)29-16-6-2-3-15-26-30-24-13-4-5-14-25(24)31(26)19-21-10-8-12-23(28)18-21/h4-5,7-14,17-18H,2-3,6,15-16,19H2,1H3,(H,29,32)
InChIKeyZFZKFGVCEJSMLG-UHFFFAOYSA-N
XLogP6.30
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.45
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-chlorobenzamide
CID 16991408
3-methyl-N-[5-[1-[(4-propan-2-ylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990280
3-bromo-N-[5-(1-ethylbenzimidazol-2-yl)pentyl]benzamide
CID 16990563
3-bromo-N-[5-[1-[(2,3,5,6-tetramethylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990589
3-methyl-N-[5-(1-octadecylbenzimidazol-2-yl)pentyl]benzamide
CID 16990259
N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]thiophene-2-carboxamide
CID 16994810
N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991895
4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991580
3-bromo-N-[3-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16983329
3-methyl-N-[3-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16983159
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-4-bromobenzamide
CID 16991556
2-methyl-N-[5-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]pentyl]prop-2-enamide
CID 16992370

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?
The IUPAC name of N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide (CID 16990274) is N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide.
What is the SMILES notation for N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?
The canonical SMILES for N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide is Cc1cccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2cccc(Br)c2)c1.
What is the InChIKey of N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?
The InChIKey is ZFZKFGVCEJSMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O/c1-20-9-7-11-22(17-20)27(32)29-16-6-2-3-15-26-30-24-13-4-5-14-25(24)31(26)19-21-10-8-12-23(28)18-21/h4-5,7-14,17-18H,2-3,6,15-16,19H2,1H3,(H,29,32).
What are the key properties of N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide?
N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide has a molecular weight of 490.45 g/mol, XLogP of 6.30, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-3-methylbenzamide is sourced from PubChem (CID 16990274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).