7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile

C25H27N5O — CID 11338939

IUPAC7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCCC#N)c2ccccc21
InChIInChI=1S/C25H27N5O/c1-19(2)30-23-15-9-8-14-22(23)29(25(30)31)18-24-27-20-12-6-7-13-21(20)28(24)17-11-5-3-4-10-16-26/h6-9,12-15H,1,3-5,10-11,17-18H2,2H3
InChIKeyARKGRBCZTQMMIF-UHFFFAOYSA-N
MW413.53 g/mol
LogP5.17
Rot. Bonds9

About 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile

7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile (PubChem CID 11338939) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile.

Molecular Properties

Compound Name7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile
PubChem CID11338939
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile
SMILESC=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCCC#N)c2ccccc21
InChIInChI=1S/C25H27N5O/c1-19(2)30-23-15-9-8-14-22(23)29(25(30)31)18-24-27-20-12-6-7-13-21(20)28(24)17-11-5-3-4-10-16-26/h6-9,12-15H,1,3-5,10-11,17-18H2,2H3
InChIKeyARKGRBCZTQMMIF-UHFFFAOYSA-N
XLogP5.17
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.53
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Phenylbenzimidazole deriv. 51
CID 639427
1-Benzyl-2-phenylbenzimidazole
CID 1221687
1,2-Dimethylbenzimidazole
CID 312693
1-Benzyl-2-methylbenzimidazole
CID 759305
2-Cyclohexyl-1-methylbenzimidazole
CID 2991075
1-methyl-2-(2-phenylvinyl)-1H-benzimidazole
CID 5708370
1H-Benzimidazolium, 1,2,3-trimethyl-, iodide (1:1)
CID 199168
Cypendazole
CID 34280
1-Ethyl-2-methylbenzimidazole
CID 22054
PF-06284674
CID 71624854
2,3-Dihydro-1H-pyrrolo[1,2-a]benzimidazole
CID 82179
1,2-dibenzyl-1H-1,3-benzodiazole
CID 1350539

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile?
The IUPAC name of 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile (CID 11338939) is 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile.
What is the SMILES notation for 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile?
The canonical SMILES for 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile is C=C(C)n1c(=O)n(Cc2nc3ccccc3n2CCCCCCC#N)c2ccccc21.
What is the InChIKey of 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile?
The InChIKey is ARKGRBCZTQMMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O/c1-19(2)30-23-15-9-8-14-22(23)29(25(30)31)18-24-27-20-12-6-7-13-21(20)28(24)17-11-5-3-4-10-16-26/h6-9,12-15H,1,3-5,10-11,17-18H2,2H3.
What are the key properties of 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile?
7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile has a molecular weight of 413.53 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(2-oxo-3-prop-1-en-2-ylbenzimidazol-1-yl)methyl]benzimidazol-1-yl]heptanenitrile is sourced from PubChem (CID 11338939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).