4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide

C27H28BrN3O — CID 16991580

IUPAC4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
SMILESCc1ccc(Cn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O/c1-20-10-12-21(13-11-20)19-31-25-8-5-4-7-24(25)30-26(31)9-3-2-6-18-29-27(32)22-14-16-23(28)17-15-22/h4-5,7-8,10-17H,2-3,6,9,18-19H2,1H3,(H,29,32)
InChIKeyOMXPGGSAHSFENL-UHFFFAOYSA-N
MW490.45 g/mol
LogP6.30
Rot. Bonds9

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

4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991580) has the molecular formula C27H28BrN3O and a molecular weight of 490.45 g/mol. Its IUPAC name is 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
PubChem CID16991580
Molecular FormulaC27H28BrN3O
Molecular Weight490.45 g/mol
Exact Mass489.14
IUPAC Name4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide
SMILESCc1ccc(Cn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1
InChIInChI=1S/C27H28BrN3O/c1-20-10-12-21(13-11-20)19-31-25-8-5-4-7-24(25)30-26(31)9-3-2-6-18-29-27(32)22-14-16-23(28)17-15-22/h4-5,7-8,10-17H,2-3,6,9,18-19H2,1H3,(H,29,32)
InChIKeyOMXPGGSAHSFENL-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-[(4-bromophenyl)methyl]benzimidazol-2-yl]pentyl]-4-methylbenzamide
CID 16991895
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 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?
The IUPAC name of 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide (CID 16991580) is 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide.
What is the SMILES notation for 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?
The canonical SMILES for 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is Cc1ccc(Cn2c(CCCCCNC(=O)c3ccc(Br)cc3)nc3ccccc32)cc1.
What is the InChIKey of 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?
The InChIKey is OMXPGGSAHSFENL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrN3O/c1-20-10-12-21(13-11-20)19-31-25-8-5-4-7-24(25)30-26(31)9-3-2-6-18-29-27(32)22-14-16-23(28)17-15-22/h4-5,7-8,10-17H,2-3,6,9,18-19H2,1H3,(H,29,32).
What are the key properties of 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide?
4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide 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 4-bromo-N-[5-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).