(2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid

C16H24N4O4 — CID 170430147

IUPAC(2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid
SMILESCCc1nc(C)cn1CC(=O)O.CCc1nc(C)cn1OC(C)=O
InChIInChI=1S/2C8H12N2O2/c1-4-8-9-6(2)5-10(8)12-7(3)11;1-3-7-9-6(2)4-10(7)5-8(11)12/h5H,4H2,1-3H3;4H,3,5H2,1-2H3,(H,11,12)
InChIKeyIRULFYHBZZRIFX-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.57
Rot. Bonds5

About (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid

(2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid (PubChem CID 170430147) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid.

Molecular Properties

Compound Name(2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid
PubChem CID170430147
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Name(2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid
SMILESCCc1nc(C)cn1CC(=O)O.CCc1nc(C)cn1OC(C)=O
InChIInChI=1S/2C8H12N2O2/c1-4-8-9-6(2)5-10(8)12-7(3)11;1-3-7-9-6(2)4-10(7)5-8(11)12/h5H,4H2,1-3H3;4H,3,5H2,1-2H3,(H,11,12)
InChIKeyIRULFYHBZZRIFX-UHFFFAOYSA-N
XLogP1.57
TPSA99.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Imidazole-1-acetic acid, 5-methyl-2-nitro-
CID 211784
2-(5-methyl-1H-imidazol-1-yl)acetic acid
CID 45156967
2-(2,4-dimethyl-1H-imidazol-1-yl)acetic acid hydrochloride
CID 165589961
1-Carboxymethyl-2,5-dimethyl-7-nitroimidazo[1,5-a]imidazole
CID 694878
2-(4-Methyl-1H-imidazol-1-yl)acetic acid
CID 54526301
2-(2-Ethyl-4-methylimidazol-1-yl)acetic acid
CID 59571496
(4-Methylimidazol-1-yl) 2-(4-methylimidazol-1-yl)-2-oxoacetate
CID 90804186
2-(2,4-Dimethyl-1H-imidazol-1-yl)acetic acid
CID 19604843
2-(2,4-Dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68702340
2-(5-Methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703260
2-(2,5-Dimethylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703370
2-(2-Ethyl-4-methylimidazol-1-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 68703469

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid?
The IUPAC name of (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid (CID 170430147) is (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid.
What is the SMILES notation for (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid?
The canonical SMILES for (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid is CCc1nc(C)cn1CC(=O)O.CCc1nc(C)cn1OC(C)=O.
What is the InChIKey of (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid?
The InChIKey is IRULFYHBZZRIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C8H12N2O2/c1-4-8-9-6(2)5-10(8)12-7(3)11;1-3-7-9-6(2)4-10(7)5-8(11)12/h5H,4H2,1-3H3;4H,3,5H2,1-2H3,(H,11,12).
What are the key properties of (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid?
(2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid has a molecular weight of 336.39 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-4-methylimidazol-1-yl) acetate;2-(2-ethyl-4-methylimidazol-1-yl)acetic acid is sourced from PubChem (CID 170430147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).