4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid

C19H26N2O2 — CID 67081874

IUPAC4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid
SMILESCc1cccc(C(C)c2nccn2CCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C19H26N2O2/c1-13-7-6-8-16(14(13)2)15(3)17-20-10-12-21(17)11-9-19(4,5)18(22)23/h6-8,10,12,15H,9,11H2,1-5H3,(H,22,23)
InChIKeyNNQCDWBOWULTHA-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.15
Rot. Bonds6

About 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid

4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid (PubChem CID 67081874) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid
PubChem CID67081874
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid
SMILESCc1cccc(C(C)c2nccn2CCC(C)(C)C(=O)O)c1C
InChIInChI=1S/C19H26N2O2/c1-13-7-6-8-16(14(13)2)15(3)17-20-10-12-21(17)11-9-19(4,5)18(22)23/h6-8,10,12,15H,9,11H2,1-5H3,(H,22,23)
InChIKeyNNQCDWBOWULTHA-UHFFFAOYSA-N
XLogP4.15
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 68677889
[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
CID 66771153
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(2-methylphenyl)methyl]imidazole
CID 66771389
3-[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoate
CID 24738938
4-(2-ethylimidazol-1-yl)-2,2-dimethylbutanoic acid
CID 65248356
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole
CID 66773708
2-[1-(2,3-dimethylphenyl)ethyl]-1-[[4-(trifluoromethyl)phenyl]methyl]imidazole
CID 24739410
2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771119
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole
CID 66771388
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]imidazole
CID 66773098
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66773203

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid (CID 67081874) is 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid is Cc1cccc(C(C)c2nccn2CCC(C)(C)C(=O)O)c1C.
What is the InChIKey of 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid?
The InChIKey is NNQCDWBOWULTHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-13-7-6-8-16(14(13)2)15(3)17-20-10-12-21(17)11-9-19(4,5)18(22)23/h6-8,10,12,15H,9,11H2,1-5H3,(H,22,23).
What are the key properties of 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid?
4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid has a molecular weight of 314.43 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 67081874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).