4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile

C20H19N3O2 — CID 4600376

IUPAC4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
SMILESCCc1ccc(OCC(=O)C(C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C20H19N3O2/c1-3-14-8-10-15(11-9-14)25-13-19(24)16(12-21)20-22-17-6-4-5-7-18(17)23(20)2/h4-11,16H,3,13H2,1-2H3
InChIKeyQSTWIYHSTDSFHM-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.39
Rot. Bonds6

About 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile

4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile (PubChem CID 4600376) has the molecular formula C20H19N3O2 and a molecular weight of 333.39 g/mol. Its IUPAC name is 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile.

Molecular Properties

Compound Name4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
PubChem CID4600376
Molecular FormulaC20H19N3O2
Molecular Weight333.39 g/mol
Exact Mass333.15
IUPAC Name4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile
SMILESCCc1ccc(OCC(=O)C(C#N)c2nc3ccccc3n2C)cc1
InChIInChI=1S/C20H19N3O2/c1-3-14-8-10-15(11-9-14)25-13-19(24)16(12-21)20-22-17-6-4-5-7-18(17)23(20)2/h4-11,16H,3,13H2,1-2H3
InChIKeyQSTWIYHSTDSFHM-UHFFFAOYSA-N
XLogP3.39
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1-methylbenzimidazol-2-yl)-4-(3-methyl-4-propan-2-ylphenoxy)-3-oxobutanenitrile
CID 3442669
5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
4-(4-ethylphenoxy)-3-oxo-2-(4-phenyl-1,3-thiazol-2-yl)butanenitrile
CID 23965686
N-[1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]-2-phenoxyacetamide
CID 16971773
2-(4-ethoxyphenyl)-N-[(1R)-1-(1-methylbenzimidazol-2-yl)ethyl]acetamide
CID 95772905
2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
CID 78869234
(E)-4-methyl-2-(1-methylbenzimidazol-2-yl)-3-oxohex-4-enenitrile
CID 132969255
N-[1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxyacetamide
CID 16969251
2-(4-chlorophenoxy)-N-[1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethyl]acetamide
CID 16971935
1-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]ethanol
CID 16995352
1-[1-[3-(4-ethylphenoxy)propyl]benzimidazol-2-yl]propan-1-ol
CID 6491547
2-(1-methylbenzimidazol-2-yl)-3-(3-methylfuran-2-yl)-3-oxopropanenitrile
CID 78869257

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile?
The IUPAC name of 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile (CID 4600376) is 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile.
What is the SMILES notation for 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile?
The canonical SMILES for 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile is CCc1ccc(OCC(=O)C(C#N)c2nc3ccccc3n2C)cc1.
What is the InChIKey of 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile?
The InChIKey is QSTWIYHSTDSFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2/c1-3-14-8-10-15(11-9-14)25-13-19(24)16(12-21)20-22-17-6-4-5-7-18(17)23(20)2/h4-11,16H,3,13H2,1-2H3.
What are the key properties of 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile?
4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile has a molecular weight of 333.39 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylphenoxy)-2-(1-methylbenzimidazol-2-yl)-3-oxobutanenitrile is sourced from PubChem (CID 4600376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).