ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate

C13H21N3O2 — CID 78990097

IUPACethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1nccn1CC
InChIInChI=1S/C13H21N3O2/c1-4-8-15(11-13(17)18-6-3)10-12-14-7-9-16(12)5-2/h4,7,9H,1,5-6,8,10-11H2,2-3H3
InChIKeyGXDMWWKPLVNUPU-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.45
Rot. Bonds8

About ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate

ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate (PubChem CID 78990097) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
PubChem CID78990097
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Nameethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OCC)Cc1nccn1CC
InChIInChI=1S/C13H21N3O2/c1-4-8-15(11-13(17)18-6-3)10-12-14-7-9-16(12)5-2/h4,7,9H,1,5-6,8,10-11H2,2-3H3
InChIKeyGXDMWWKPLVNUPU-UHFFFAOYSA-N
XLogP1.45
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate?
The IUPAC name of ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate (CID 78990097) is ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate.
What is the SMILES notation for ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate?
The canonical SMILES for ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OCC)Cc1nccn1CC.
What is the InChIKey of ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate?
The InChIKey is GXDMWWKPLVNUPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-4-8-15(11-13(17)18-6-3)10-12-14-7-9-16(12)5-2/h4,7,9H,1,5-6,8,10-11H2,2-3H3.
What are the key properties of ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate?
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate has a molecular weight of 251.33 g/mol, XLogP of 1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate is sourced from PubChem (CID 78990097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).