[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate

C18H24N2O2 — CID 66771153

IUPAC[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
SMILESCc1cccc(C(C)c2nccn2COC(=O)C(C)C)c1C
InChIInChI=1S/C18H24N2O2/c1-12(2)18(21)22-11-20-10-9-19-17(20)15(5)16-8-6-7-13(3)14(16)4/h6-10,12,15H,11H2,1-5H3
InChIKeyDNHJIDOVROOHLC-UHFFFAOYSA-N
MW300.40 g/mol
LogP3.81
Rot. Bonds5

About [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate

[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate (PubChem CID 66771153) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
PubChem CID66771153
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC Name[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate
SMILESCc1cccc(C(C)c2nccn2COC(=O)C(C)C)c1C
InChIInChI=1S/C18H24N2O2/c1-12(2)18(21)22-11-20-10-9-19-17(20)15(5)16-8-6-7-13(3)14(16)4/h6-10,12,15H,11H2,1-5H3
InChIKeyDNHJIDOVROOHLC-UHFFFAOYSA-N
XLogP3.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(1R)-1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2,2-dimethylpropanoate
CID 68677889
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(2-methylphenyl)methyl]imidazole
CID 66771389
4-[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]-2,2-dimethylbutanoic acid
CID 67081874
2-(2-methylphenyl)ethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 68676617
2,2,2-trifluoroethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771119
2-ethylbutyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771691
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[(4-methylsulfonylphenyl)methyl]imidazole
CID 66773708
2-[(1S)-1-(2,3-dimethylphenyl)ethyl]-1-[[2-(trifluoromethoxy)phenyl]methyl]imidazole
CID 66771388
(4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771564
2-methylsulfanylethyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66773203
(2,4-dimethylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771683
(2,5-difluoro-4-methylphenyl)methyl 2-[(1S)-1-(2,3-dimethylphenyl)ethyl]imidazole-1-carboxylate
CID 66771596

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate?
The IUPAC name of [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate (CID 66771153) is [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate?
The canonical SMILES for [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate is Cc1cccc(C(C)c2nccn2COC(=O)C(C)C)c1C.
What is the InChIKey of [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate?
The InChIKey is DNHJIDOVROOHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O2/c1-12(2)18(21)22-11-20-10-9-19-17(20)15(5)16-8-6-7-13(3)14(16)4/h6-10,12,15H,11H2,1-5H3.
What are the key properties of [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate?
[2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate has a molecular weight of 300.40 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(2,3-dimethylphenyl)ethyl]imidazol-1-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 66771153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).