2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile

C21H21N3O2 — CID 78869234

IUPAC2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
SMILESCc1ccccc1OCCCC(=O)C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C21H21N3O2/c1-15-8-3-6-12-20(15)26-13-7-11-19(25)16(14-22)21-23-17-9-4-5-10-18(17)24(21)2/h3-6,8-10,12,16H,7,11,13H2,1-2H3
InChIKeyVJNJSWLTQCOSLA-UHFFFAOYSA-N
MW347.42 g/mol
LogP3.92
Rot. Bonds7

About 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile

2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile (PubChem CID 78869234) has the molecular formula C21H21N3O2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile.

Molecular Properties

Compound Name2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
PubChem CID78869234
Molecular FormulaC21H21N3O2
Molecular Weight347.42 g/mol
Exact Mass347.16
IUPAC Name2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
SMILESCc1ccccc1OCCCC(=O)C(C#N)c1nc2ccccc2n1C
InChIInChI=1S/C21H21N3O2/c1-15-8-3-6-12-20(15)26-13-7-11-19(25)16(14-22)21-23-17-9-4-5-10-18(17)24(21)2/h3-6,8-10,12,16H,7,11,13H2,1-2H3
InChIKeyVJNJSWLTQCOSLA-UHFFFAOYSA-N
XLogP3.92
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257
2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
CID 3442669
N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]propanamide
CID 16968624
4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
CID 4600376
1-[4-(2-methylphenoxy)butyl]-2-pentan-3-ylbenzimidazole
CID 18879067
(1S)-1-[1-[2-(2-methylphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 962325
N-[1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16972578
N-[1-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16967407
(1R)-1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]butan-1-ol
CID 92735925
(1S)-1-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]butan-1-ol
CID 92735926
N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide
CID 86981761

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile?
The IUPAC name of 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile (CID 78869234) is 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile.
What is the SMILES notation for 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile?
The canonical SMILES for 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile is Cc1ccccc1OCCCC(=O)C(C#N)c1nc2ccccc2n1C.
What is the InChIKey of 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile?
The InChIKey is VJNJSWLTQCOSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O2/c1-15-8-3-6-12-20(15)26-13-7-11-19(25)16(14-22)21-23-17-9-4-5-10-18(17)24(21)2/h3-6,8-10,12,16H,7,11,13H2,1-2H3.
What are the key properties of 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile?
2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile has a molecular weight of 347.42 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile is sourced from PubChem (CID 78869234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).