ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate

C11H17N3O3 — CID 110474175

IUPACethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(C)c1nccn1C
InChIInChI=1S/C11H17N3O3/c1-4-17-10(16)7-9(15)13-8(2)11-12-5-6-14(11)3/h5-6,8H,4,7H2,1-3H3,(H,13,15)
InChIKeyAZAYMBYMCHWEFY-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.55
Rot. Bonds5

About ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate

ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate (PubChem CID 110474175) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
PubChem CID110474175
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Nameethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(C)c1nccn1C
InChIInChI=1S/C11H17N3O3/c1-4-17-10(16)7-9(15)13-8(2)11-12-5-6-14(11)3/h5-6,8H,4,7H2,1-3H3,(H,13,15)
InChIKeyAZAYMBYMCHWEFY-UHFFFAOYSA-N
XLogP0.55
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1-methylimidazol-2-yl)-3-oxopropanoate
CID 58066133
N-[1-(1-methylimidazol-2-yl)ethyl]-2-(1,3-thiazol-4-yl)acetamide
CID 110472636
ethyl 2-amino-2-(1-methylimidazol-2-yl)acetate;hydrochloride
CID 44891077
5-[1-(1-methylimidazol-2-yl)ethylamino]pentanamide
CID 106234642
tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
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2-methyl-1-[1-(1-methylimidazol-2-yl)ethylamino]propan-2-ol
CID 65104045
3-amino-N-[1-(1-methylimidazol-2-yl)ethyl]benzamide
CID 110474410
ethyl 2-propan-2-ylimidazole-1-carboxylate
CID 15557002
methyl (3R)-3-amino-3-(1-methylimidazol-2-yl)propanoate
CID 165494326
ethyl 2-[(1-methylimidazol-2-yl)amino]propanoate
CID 62133474
4-amino-N-[(3,5-dimethoxyphenyl)-(1-methylimidazol-2-yl)methyl]pentanamide
CID 120564382
N-(2-ethylsulfonylethyl)-1-(1-methylimidazol-2-yl)ethanamine
CID 103913887

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate (CID 110474175) is ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NC(C)c1nccn1C.
What is the InChIKey of ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate?
The InChIKey is AZAYMBYMCHWEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-4-17-10(16)7-9(15)13-8(2)11-12-5-6-14(11)3/h5-6,8H,4,7H2,1-3H3,(H,13,15).
What are the key properties of ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate?
ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate has a molecular weight of 239.27 g/mol, XLogP of 0.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(1-methylimidazol-2-yl)ethylamino]-3-oxopropanoate is sourced from PubChem (CID 110474175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).