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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Related Compounds

ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
ethyl 2-[(4,6-diamino-1,3,5-triazin-2-yl)methyl-prop-2-enylamino]acetate
CID 79047847
ethyl 2-[prop-2-enyl(1,3-thiazol-4-ylmethyl)amino]acetate
CID 78925765
2-[(1-methylimidazol-2-yl)methyl-prop-2-enylamino]acetic acid
CID 79277151
2-[(1-ethylimidazol-2-yl)methyl-propylamino]acetic acid
CID 62737156
ethyl 2-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl-prop-2-enylamino]acetate
CID 78964769
ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
CID 115539077
ethyl 2-[(5-methylfuran-2-yl)methyl-prop-2-enylamino]acetate
CID 115539193
ethyl 2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78979130
ethyl 2-[(2,5-difluorophenyl)methyl-prop-2-enylamino]acetate
CID 78977833
ethyl 2-[(2-chloro-3-fluorophenyl)methyl-prop-2-enylamino]acetate
CID 112550232
ethyl 2-[prop-2-enyl(2,2,2-trifluoroethyl)amino]acetate
CID 78977809

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).