methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate

C21H30N2O2 — CID 155519753

IUPACmethyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C21H30N2O2/c1-20(2,3)13-17-14-22-18(23-17)12-9-15-7-10-16(11-8-15)21(4,5)19(24)25-6/h7-8,10-11,14H,9,12-13H2,1-6H3,(H,22,23)
InChIKeyOHEPOEYICKVGHD-UHFFFAOYSA-N
MW342.48 g/mol
LogP4.23
Rot. Bonds6

About methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate

methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate (PubChem CID 155519753) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate
PubChem CID155519753
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Namemethyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1
InChIInChI=1S/C21H30N2O2/c1-20(2,3)13-17-14-22-18(23-17)12-9-15-7-10-16(11-8-15)21(4,5)19(24)25-6/h7-8,10-11,14H,9,12-13H2,1-6H3,(H,22,23)
InChIKeyOHEPOEYICKVGHD-UHFFFAOYSA-N
XLogP4.23
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate (CID 155519753) is methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(CCc2ncc(CC(C)(C)C)[nH]2)cc1.
What is the InChIKey of methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate?
The InChIKey is OHEPOEYICKVGHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-20(2,3)13-17-14-22-18(23-17)12-9-15-7-10-16(11-8-15)21(4,5)19(24)25-6/h7-8,10-11,14H,9,12-13H2,1-6H3,(H,22,23).
What are the key properties of methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate?
methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate has a molecular weight of 342.48 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate is sourced from PubChem (CID 155519753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).