ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate

C12H19N3O3 — CID 52992834

IUPACethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCn1ccnc1C
InChIInChI=1S/C12H19N3O3/c1-3-18-12(17)5-4-11(16)14-7-9-15-8-6-13-10(15)2/h6,8H,3-5,7,9H2,1-2H3,(H,14,16)
InChIKeyRNCQRHBZVTZQRB-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.65
Rot. Bonds7

About ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate

ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate (PubChem CID 52992834) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate
PubChem CID52992834
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nameethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)NCCn1ccnc1C
InChIInChI=1S/C12H19N3O3/c1-3-18-12(17)5-4-11(16)14-7-9-15-8-6-13-10(15)2/h6,8H,3-5,7,9H2,1-2H3,(H,14,16)
InChIKeyRNCQRHBZVTZQRB-UHFFFAOYSA-N
XLogP0.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate (CID 52992834) is ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate is CCOC(=O)CCC(=O)NCCn1ccnc1C.
What is the InChIKey of ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate?
The InChIKey is RNCQRHBZVTZQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-3-18-12(17)5-4-11(16)14-7-9-15-8-6-13-10(15)2/h6,8H,3-5,7,9H2,1-2H3,(H,14,16).
What are the key properties of ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate?
ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate has a molecular weight of 253.30 g/mol, XLogP of 0.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-methylimidazol-1-yl)ethylamino]-4-oxobutanoate is sourced from PubChem (CID 52992834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).