1-imidazol-1-ylethyl 3-phenylpropanoate

C14H16N2O2 — CID 14596123

IUPAC1-imidazol-1-ylethyl 3-phenylpropanoate
SMILESCC(OC(=O)CCc1ccccc1)n1ccnc1
InChIInChI=1S/C14H16N2O2/c1-12(16-10-9-15-11-16)18-14(17)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
InChIKeyCXYAGWYLYLRNKW-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.58
Rot. Bonds5

About 1-imidazol-1-ylethyl 3-phenylpropanoate

1-imidazol-1-ylethyl 3-phenylpropanoate (PubChem CID 14596123) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-imidazol-1-ylethyl 3-phenylpropanoate.

Molecular Properties

Compound Name1-imidazol-1-ylethyl 3-phenylpropanoate
PubChem CID14596123
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-imidazol-1-ylethyl 3-phenylpropanoate
SMILESCC(OC(=O)CCc1ccccc1)n1ccnc1
InChIInChI=1S/C14H16N2O2/c1-12(16-10-9-15-11-16)18-14(17)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
InChIKeyCXYAGWYLYLRNKW-UHFFFAOYSA-N
XLogP2.58
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylethyl 3-phenylpropanoate?
The IUPAC name of 1-imidazol-1-ylethyl 3-phenylpropanoate (CID 14596123) is 1-imidazol-1-ylethyl 3-phenylpropanoate.
What is the SMILES notation for 1-imidazol-1-ylethyl 3-phenylpropanoate?
The canonical SMILES for 1-imidazol-1-ylethyl 3-phenylpropanoate is CC(OC(=O)CCc1ccccc1)n1ccnc1.
What is the InChIKey of 1-imidazol-1-ylethyl 3-phenylpropanoate?
The InChIKey is CXYAGWYLYLRNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-12(16-10-9-15-11-16)18-14(17)8-7-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3.
What are the key properties of 1-imidazol-1-ylethyl 3-phenylpropanoate?
1-imidazol-1-ylethyl 3-phenylpropanoate has a molecular weight of 244.29 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylethyl 3-phenylpropanoate is sourced from PubChem (CID 14596123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).