butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate

C10H16N2O3 — CID 62223337

IUPACbutyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccnc1CO
InChIInChI=1S/C10H16N2O3/c1-2-3-6-15-10(14)7-12-5-4-11-9(12)8-13/h4-5,13H,2-3,6-8H2,1H3
InChIKeyLXMXMTORKHYHNQ-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.72
Rot. Bonds6

About butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate

butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate (PubChem CID 62223337) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate.

Molecular Properties

Compound Namebutyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate
PubChem CID62223337
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Namebutyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate
SMILESCCCCOC(=O)Cn1ccnc1CO
InChIInChI=1S/C10H16N2O3/c1-2-3-6-15-10(14)7-12-5-4-11-9(12)8-13/h4-5,13H,2-3,6-8H2,1H3
InChIKeyLXMXMTORKHYHNQ-UHFFFAOYSA-N
XLogP0.72
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-[2-[3-[4-(dimethylamino)piperidin-1-yl]-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 121452464
2-[2-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 62222646
butyl 2-ethylimidazole-1-carboxylate
CID 154015301
methyl 2-[2-(ethylaminomethyl)imidazol-1-yl]acetate
CID 62221436
butyl 2-[2-(propylaminomethyl)pyrrol-1-yl]acetate
CID 66402177
hexyl 2-[2-[3-(4-morpholin-4-ylpiperidin-1-yl)-3-oxopropyl]imidazol-1-yl]acetate;hydrochloride
CID 134205501
butyl 2-[3-(aminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66415107
butyl 2-(3-formylpyrrolo[2,3-b]pyridin-1-yl)acetate
CID 66416024
(2-butylimidazol-1-yl)methanol
CID 22012500
1-(azepan-1-yl)-2-[2-(hydroxymethyl)imidazol-1-yl]ethanone
CID 55048705
butyl 2-(4-oxothieno[3,2-d]pyrimidin-3-yl)acetate
CID 54940897
butyl 2-[3-(ethylaminomethyl)pyrrolo[2,3-b]pyridin-1-yl]acetate
CID 66411609

Frequently Asked Questions

What is the IUPAC name of butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate?
The IUPAC name of butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate (CID 62223337) is butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate.
What is the SMILES notation for butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate?
The canonical SMILES for butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate is CCCCOC(=O)Cn1ccnc1CO.
What is the InChIKey of butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate?
The InChIKey is LXMXMTORKHYHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-2-3-6-15-10(14)7-12-5-4-11-9(12)8-13/h4-5,13H,2-3,6-8H2,1H3.
What are the key properties of butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate?
butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate has a molecular weight of 212.25 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate is sourced from PubChem (CID 62223337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).