N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide

C27H28BrN3O — CID 16991895

IUPACN-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H28BrN3O/c1-20-10-14-22(15-11-20)27(32)29-18-6-2-3-9-26-30-24-7-4-5-8-25(24)31(26)19-21-12-16-23(28)17-13-21/h4-5,7-8,10-17H,2-3,6,9,18-19H2,1H3,(H,29,32)
InChIKeyOOJXXNKWQXJFPI-UHFFFAOYSA-N
MW490.45 g/mol
LogP6.30
Rot. Bonds9

About N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide

N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (PubChem CID 16991895) has the molecular formula C27H28BrN3O and a molecular weight of 490.45 g/mol. Its IUPAC name is N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
PubChem CID16991895
Molecular FormulaC27H28BrN3O
Molecular Weight490.45 g/mol
Exact Mass489.14
IUPAC NameN-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H28BrN3O/c1-20-10-14-22(15-11-20)27(32)29-18-6-2-3-9-26-30-24-7-4-5-8-25(24)31(26)19-21-12-16-23(28)17-13-21/h4-5,7-8,10-17H,2-3,6,9,18-19H2,1H3,(H,29,32)
InChIKeyOOJXXNKWQXJFPI-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

4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991580
N-[5-(1-benzylbenzimidazol-2-yl)pentyl]-4-bromobenzamide
CID 16991556
N-[3-(1-benzylbenzimidazol-2-yl)propyl]-4-methylbenzamide
CID 16984267
4-bromo-N-[5-[1-(naphthalen-2-ylmethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991579
N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-2-methylbenzamide
CID 16989465
4-bromo-N-[3-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16984748
4-bromo-N-[3-[1-[(2,5-dimethylphenyl)methyl]benzimidazol-2-yl]propyl]benzamide
CID 16984734
3,4-dimethoxy-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
CID 16990932
4-bromo-N-[5-(1-propylbenzimidazol-2-yl)pentyl]benzamide
CID 16991537
4-methyl-N-[5-[1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991902
4-chloro-N-[2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 4754980
4-bromo-N-[5-[1-(2-methylprop-2-enyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991539

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
The IUPAC name of N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide (CID 16991895) is N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide.
What is the SMILES notation for N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
The canonical SMILES for N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCCCc2nc3ccccc3n2Cc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
The InChIKey is OOJXXNKWQXJFPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O/c1-20-10-14-22(15-11-20)27(32)29-18-6-2-3-9-26-30-24-7-4-5-8-25(24)31(26)19-21-12-16-23(28)17-13-21/h4-5,7-8,10-17H,2-3,6,9,18-19H2,1H3,(H,29,32).
What are the key properties of N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide?
N-[5-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-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-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide is sourced from PubChem (CID 16991895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).