methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate

C14H16N2O2 — CID 10332068

IUPACmethyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(C(C)c2cnc[nH]2)c1C
InChIInChI=1S/C14H16N2O2/c1-9-11(10(2)13-7-15-8-16-13)5-4-6-12(9)14(17)18-3/h4-8,10H,1-3H3,(H,15,16)
InChIKeyJUQRGWJVSDDZQY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.66
Rot. Bonds3

About methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate

methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate (PubChem CID 10332068) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate
PubChem CID10332068
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Namemethyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate
SMILESCOC(=O)c1cccc(C(C)c2cnc[nH]2)c1C
InChIInChI=1S/C14H16N2O2/c1-9-11(10(2)13-7-15-8-16-13)5-4-6-12(9)14(17)18-3/h4-8,10H,1-3H3,(H,15,16)
InChIKeyJUQRGWJVSDDZQY-UHFFFAOYSA-N
XLogP2.66
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate?
The IUPAC name of methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate (CID 10332068) is methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate?
The canonical SMILES for methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate is COC(=O)c1cccc(C(C)c2cnc[nH]2)c1C.
What is the InChIKey of methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate?
The InChIKey is JUQRGWJVSDDZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-9-11(10(2)13-7-15-8-16-13)5-4-6-12(9)14(17)18-3/h4-8,10H,1-3H3,(H,15,16).
What are the key properties of methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate?
methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate has a molecular weight of 244.29 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(1H-imidazol-5-yl)ethyl]-2-methylbenzoate is sourced from PubChem (CID 10332068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).