benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate

C17H20N2O4 — CID 134434153

IUPACbenzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
SMILESCCOC(=O)Cn1ccnc1CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-2-22-17(21)12-19-11-10-18-15(19)8-9-16(20)23-13-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3
InChIKeyKDAIVJBWCKQBQA-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.12
Rot. Bonds8

About benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate

benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate (PubChem CID 134434153) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate.

Molecular Properties

Compound Namebenzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
PubChem CID134434153
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namebenzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate
SMILESCCOC(=O)Cn1ccnc1CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O4/c1-2-22-17(21)12-19-11-10-18-15(19)8-9-16(20)23-13-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3
InChIKeyKDAIVJBWCKQBQA-UHFFFAOYSA-N
XLogP2.12
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[2-(2-phenylethyl)imidazol-1-yl]acetate
CID 82561044
(1-benzylimidazol-2-yl)methyl 3-(4-ethylphenyl)propanoate
CID 78858610
ethyl 2-(2-benzylsulfanylimidazol-1-yl)acetate
CID 122714791
benzyl 2-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]acetate
CID 90561830
ethyl 3-[3-benzyl-1-(2-ethoxy-2-oxoethyl)pyrrol-2-yl]propanoate
CID 91133025
benzyl 2-propylimidazole-1-carboxylate
CID 67949202
ethyl 2-(2-oxo-2-phenylmethoxyethyl)sulfanylacetate
CID 4101849
benzyl 2-ethylimidazole-1-carboxylate
CID 23385831
azane;benzyl 3-phenylpropanoate
CID 175136325
benzyl 2-(5-methylimidazol-1-yl)acetate
CID 118639372
6-O-benzyl 1-O-ethyl 2-amino-3-oxohexanedioate
CID 67715090
5-O-benzyl 1-O-ethyl (2R)-2-aminopentanedioate
CID 57177294

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate?
The IUPAC name of benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate (CID 134434153) is benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate.
What is the SMILES notation for benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate?
The canonical SMILES for benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate is CCOC(=O)Cn1ccnc1CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate?
The InChIKey is KDAIVJBWCKQBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-2-22-17(21)12-19-11-10-18-15(19)8-9-16(20)23-13-14-6-4-3-5-7-14/h3-7,10-11H,2,8-9,12-13H2,1H3.
What are the key properties of benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate?
benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate has a molecular weight of 316.36 g/mol, XLogP of 2.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[1-(2-ethoxy-2-oxoethyl)imidazol-2-yl]propanoate is sourced from PubChem (CID 134434153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).