ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate

C12H19N3O2 — CID 115539077

IUPACethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CCn1ccnc1)CC(=O)OCC
InChIInChI=1S/C12H19N3O2/c1-3-6-14(10-12(16)17-4-2)8-9-15-7-5-13-11-15/h3,5,7,11H,1,4,6,8-10H2,2H3
InChIKeyXMACOHRAGUZRCQ-UHFFFAOYSA-N
MW237.30 g/mol
LogP0.93
Rot. Bonds8

About ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate

ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate (PubChem CID 115539077) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
PubChem CID115539077
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nameethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate
SMILESC=CCN(CCn1ccnc1)CC(=O)OCC
InChIInChI=1S/C12H19N3O2/c1-3-6-14(10-12(16)17-4-2)8-9-15-7-5-13-11-15/h3,5,7,11H,1,4,6,8-10H2,2H3
InChIKeyXMACOHRAGUZRCQ-UHFFFAOYSA-N
XLogP0.93
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 50.93
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-[3-imidazol-1-ylpropanoyl(prop-2-enyl)amino]acetate
CID 78954883
ethyl 2-[benzyl(2-imidazol-1-ylethyl)amino]acetate
CID 115536670
ethyl 2-[2-(2-oxoimidazolidin-1-yl)ethyl-prop-2-enylamino]acetate
CID 113331381
ethyl 4-[(2-ethoxy-2-oxoethyl)-prop-2-enylamino]butanoate
CID 54302600
ethyl 2-[3-imidazol-1-ylpropanoyl(propan-2-yl)amino]acetate
CID 54896305
ethyl 2-[3,3-dimethylbutyl(prop-2-enyl)amino]acetate
CID 78957213
ethyl 2-[hexyl(prop-2-enyl)amino]acetate
CID 79002539
ethyl 2-[(1-ethylimidazol-2-yl)methyl-prop-2-enylamino]acetate
CID 78990097
ethyl 2-[2,2-dimethoxyethyl(prop-2-enyl)amino]acetate
CID 115539187
3-[ethyl(2-imidazol-1-ylethyl)amino]-2-methylpropanoic acid
CID 62852980
ethyl 2-[2-(2-methylpropoxy)ethyl-prop-2-enylamino]acetate
CID 106456146
ethyl 2-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]acetate
CID 90533491

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate?
The IUPAC name of ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate (CID 115539077) is ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate.
What is the SMILES notation for ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate?
The canonical SMILES for ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate is C=CCN(CCn1ccnc1)CC(=O)OCC.
What is the InChIKey of ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate?
The InChIKey is XMACOHRAGUZRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-3-6-14(10-12(16)17-4-2)8-9-15-7-5-13-11-15/h3,5,7,11H,1,4,6,8-10H2,2H3.
What are the key properties of ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate?
ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate has a molecular weight of 237.30 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-imidazol-1-ylethyl(prop-2-enyl)amino]acetate is sourced from PubChem (CID 115539077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).