(2-imidazol-1-yl-1-phenylethyl) acetate

C13H14N2O2 — CID 3242727

IUPAC(2-imidazol-1-yl-1-phenylethyl) acetate
SMILESCC(=O)OC(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-11(16)17-13(9-15-8-7-14-10-15)12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3
InChIKeyQPBBYIRHBLMQLQ-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.19
Rot. Bonds4

About (2-imidazol-1-yl-1-phenylethyl) acetate

(2-imidazol-1-yl-1-phenylethyl) acetate (PubChem CID 3242727) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is (2-imidazol-1-yl-1-phenylethyl) acetate.

Molecular Properties

Compound Name(2-imidazol-1-yl-1-phenylethyl) acetate
PubChem CID3242727
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name(2-imidazol-1-yl-1-phenylethyl) acetate
SMILESCC(=O)OC(Cn1ccnc1)c1ccccc1
InChIInChI=1S/C13H14N2O2/c1-11(16)17-13(9-15-8-7-14-10-15)12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3
InChIKeyQPBBYIRHBLMQLQ-UHFFFAOYSA-N
XLogP2.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-imidazol-1-yl-1-phenylethyl) N-phenylcarbamate
CID 164618765
9-(2-imidazol-1-yl-1-phenylethoxy)nonan-2-one
CID 142869426
[(2R)-1-imidazol-1-ylpropan-2-yl] acetate
CID 124636711
O-[(1R)-2-imidazol-1-yl-1-phenylethyl] methanethioate
CID 22798678
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
benzhydryl 2-imidazol-1-ylacetate
CID 3678349
(2-imidazol-1-yl-1-naphthalen-2-ylethyl) 2-methylbutanoate
CID 176730718
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
2-imidazol-1-yl-1-phenylethanamine
CID 5195236
(3-imidazol-1-yl-1-phenylpropyl) 4-aminobenzoate
CID 56837881
2-chloro-N-(3-imidazol-1-ylpropyl)-2-phenylacetamide
CID 43243129

Frequently Asked Questions

What is the IUPAC name of (2-imidazol-1-yl-1-phenylethyl) acetate?
The IUPAC name of (2-imidazol-1-yl-1-phenylethyl) acetate (CID 3242727) is (2-imidazol-1-yl-1-phenylethyl) acetate.
What is the SMILES notation for (2-imidazol-1-yl-1-phenylethyl) acetate?
The canonical SMILES for (2-imidazol-1-yl-1-phenylethyl) acetate is CC(=O)OC(Cn1ccnc1)c1ccccc1.
What is the InChIKey of (2-imidazol-1-yl-1-phenylethyl) acetate?
The InChIKey is QPBBYIRHBLMQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-11(16)17-13(9-15-8-7-14-10-15)12-5-3-2-4-6-12/h2-8,10,13H,9H2,1H3.
What are the key properties of (2-imidazol-1-yl-1-phenylethyl) acetate?
(2-imidazol-1-yl-1-phenylethyl) acetate has a molecular weight of 230.27 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-imidazol-1-yl-1-phenylethyl) acetate is sourced from PubChem (CID 3242727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).