2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile

C16H19N3O — CID 116883145

IUPAC2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile
SMILESCCc1cc(-c2cnc(C(C#N)CC)[nH]2)ccc1OC
InChIInChI=1S/C16H19N3O/c1-4-11-8-13(6-7-15(11)20-3)14-10-18-16(19-14)12(5-2)9-17/h6-8,10,12H,4-5H2,1-3H3,(H,18,19)
InChIKeyJVITVPWITKZKGO-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.66
Rot. Bonds5

About 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile

2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile (PubChem CID 116883145) has the molecular formula C16H19N3O and a molecular weight of 269.35 g/mol. Its IUPAC name is 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile.

Molecular Properties

Compound Name2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile
PubChem CID116883145
Molecular FormulaC16H19N3O
Molecular Weight269.35 g/mol
Exact Mass269.15
IUPAC Name2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile
SMILESCCc1cc(-c2cnc(C(C#N)CC)[nH]2)ccc1OC
InChIInChI=1S/C16H19N3O/c1-4-11-8-13(6-7-15(11)20-3)14-10-18-16(19-14)12(5-2)9-17/h6-8,10,12H,4-5H2,1-3H3,(H,18,19)
InChIKeyJVITVPWITKZKGO-UHFFFAOYSA-N
XLogP3.66
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]methanol
CID 116878283
2-(5-phenyl-1H-imidazol-2-yl)butanenitrile
CID 116883109
2-[5-(4-methoxy-2,5-dimethylphenyl)-1H-imidazol-2-yl]butanenitrile
CID 116883139
2-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1H-imidazol-2-yl]butanenitrile
CID 116883116
2-[5-(2-methoxy-4,6-dimethylphenyl)-1H-imidazol-2-yl]butanenitrile
CID 116883164
2-[5-(2-oxo-3H-1,3-benzoxazol-5-yl)-1H-imidazol-2-yl]butanenitrile
CID 116883173
5-(2-ethyl-1H-imidazol-5-yl)-2-methoxyaniline
CID 115030164
5-(3-ethyl-4-methoxyphenyl)-N-methyl-1H-pyrazol-3-amine
CID 116827233
2-(5-naphthalen-1-yl-1H-imidazol-2-yl)butanenitrile
CID 116883197
2-[5-(4-methoxy-3-methylphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 116876636
1-[5-(3,4-dimethoxyphenyl)-1H-imidazol-2-yl]-3-methylbutan-1-amine
CID 43651303
2-[5-(3-fluoro-4-methoxyphenyl)-1H-imidazol-2-yl]propan-1-amine
CID 65233281

Frequently Asked Questions

What is the IUPAC name of 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile?
The IUPAC name of 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile (CID 116883145) is 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile.
What is the SMILES notation for 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile?
The canonical SMILES for 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile is CCc1cc(-c2cnc(C(C#N)CC)[nH]2)ccc1OC.
What is the InChIKey of 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile?
The InChIKey is JVITVPWITKZKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O/c1-4-11-8-13(6-7-15(11)20-3)14-10-18-16(19-14)12(5-2)9-17/h6-8,10,12H,4-5H2,1-3H3,(H,18,19).
What are the key properties of 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile?
2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile has a molecular weight of 269.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3-ethyl-4-methoxyphenyl)-1H-imidazol-2-yl]butanenitrile is sourced from PubChem (CID 116883145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).