ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate

C12H21N3O2 — CID 114531178

IUPACethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate
SMILESCCOC(=O)CN(CC)CCc1nccn1C
InChIInChI=1S/C12H21N3O2/c1-4-15(10-12(16)17-5-2)8-6-11-13-7-9-14(11)3/h7,9H,4-6,8,10H2,1-3H3
InChIKeyWSNJKCRLIQTXIQ-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.85
Rot. Bonds7

About ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate

ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate (PubChem CID 114531178) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate
PubChem CID114531178
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nameethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate
SMILESCCOC(=O)CN(CC)CCc1nccn1C
InChIInChI=1S/C12H21N3O2/c1-4-15(10-12(16)17-5-2)8-6-11-13-7-9-14(11)3/h7,9H,4-6,8,10H2,1-3H3
InChIKeyWSNJKCRLIQTXIQ-UHFFFAOYSA-N
XLogP0.85
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077
ethyl 4-[methyl-[(1-methylimidazol-2-yl)methyl]amino]-3-oxobutanoate
CID 63896476
ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
CID 79738546
3-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]propanenitrile
CID 114527861
ethyl 2-[[1-(difluoromethyl)imidazol-2-yl]methyl-methylamino]acetate
CID 55024545
ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
(1-methylimidazol-2-yl)methyl propanoate
CID 166101479
ethyl 2-amino-3-(1-methylimidazol-2-yl)propanoate
CID 62961673
ethyl 2-[2-(1-methylimidazol-2-yl)ethylamino]butanoate
CID 64669742
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78990097
2-[methyl-[2-(1-methylimidazol-2-yl)ethyl]amino]ethanethioamide
CID 114527904
methyl 3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propanoate
CID 62011854

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate?
The IUPAC name of ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate (CID 114531178) is ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate?
The canonical SMILES for ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate is CCOC(=O)CN(CC)CCc1nccn1C.
What is the InChIKey of ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate?
The InChIKey is WSNJKCRLIQTXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-4-15(10-12(16)17-5-2)8-6-11-13-7-9-14(11)3/h7,9H,4-6,8,10H2,1-3H3.
What are the key properties of ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate?
ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate has a molecular weight of 239.32 g/mol, XLogP of 0.85, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[ethyl-[2-(1-methylimidazol-2-yl)ethyl]amino]acetate is sourced from PubChem (CID 114531178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).