2-phenylethyl 2-(1H-imidazol-5-yl)propanoate

C14H16N2O2 — CID 70010888

IUPAC2-phenylethyl 2-(1H-imidazol-5-yl)propanoate
SMILESCC(C(=O)OCCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C14H16N2O2/c1-11(13-9-15-10-16-13)14(17)18-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,15,16)
InChIKeyOVHKUFBUQXWYEI-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.30
Rot. Bonds5

About 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate

2-phenylethyl 2-(1H-imidazol-5-yl)propanoate (PubChem CID 70010888) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Name2-phenylethyl 2-(1H-imidazol-5-yl)propanoate
PubChem CID70010888
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name2-phenylethyl 2-(1H-imidazol-5-yl)propanoate
SMILESCC(C(=O)OCCc1ccccc1)c1cnc[nH]1
InChIInChI=1S/C14H16N2O2/c1-11(13-9-15-10-16-13)14(17)18-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,15,16)
InChIKeyOVHKUFBUQXWYEI-UHFFFAOYSA-N
XLogP2.30
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[(1S)-1-(1H-imidazol-5-yl)ethyl]carbamate
CID 102036199
2-phenylethyl (2S)-2-(ethylamino)-3-(1H-imidazol-5-yl)propanoate;dihydrochloride
CID 68603759
2-phenylethyl 2-(3,5-dihydroxyphenyl)propanoate
CID 66702239
[3-(1H-imidazol-5-yl)-6-phenylhexoxy]urea
CID 57170017
bis(2-phenylethyl) (2S,3S)-2,3-dihydroxybutanedioate
CID 70936130
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086
1-benzyl-1-[3-(1H-imidazol-5-yl)-4-methylpentoxy]urea
CID 57237559
1-phenylethyl 2-methylpropanoate;2-phenylethyl 2-methylpropanoate
CID 174429425
2-phenylethyl acetate
CID 7654
N-[3-amino-1-(1H-imidazol-5-yl)-3-oxopropyl]-4-phenylbutanamide
CID 174518541
4-oxo-4-(2-phenylethoxy)-3-sulfanylbutanoic acid
CID 154324470
2-phenylethyl N-propan-2-ylcarbamate
CID 23548887

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate?
The IUPAC name of 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate (CID 70010888) is 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate is CC(C(=O)OCCc1ccccc1)c1cnc[nH]1.
What is the InChIKey of 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate?
The InChIKey is OVHKUFBUQXWYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-11(13-9-15-10-16-13)14(17)18-8-7-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,15,16).
What are the key properties of 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate?
2-phenylethyl 2-(1H-imidazol-5-yl)propanoate has a molecular weight of 244.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 70010888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).