(4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate

C12H18N4O3 — CID 154226601

IUPAC(4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate
SMILESCCN1CCN(COC(=O)C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C12H18N4O3/c1-2-15-5-7-16(8-6-15)9-19-12(18)10(17)11-13-3-4-14-11/h3-4H,2,5-9H2,1H3,(H,13,14)
InChIKeyFZNCROGPKBKVPA-UHFFFAOYSA-N
MW266.30 g/mol
LogP-0.27
Rot. Bonds5

About (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate

(4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate (PubChem CID 154226601) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate.

Molecular Properties

Compound Name(4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate
PubChem CID154226601
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name(4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate
SMILESCCN1CCN(COC(=O)C(=O)c2ncc[nH]2)CC1
InChIInChI=1S/C12H18N4O3/c1-2-15-5-7-16(8-6-15)9-19-12(18)10(17)11-13-3-4-14-11/h3-4H,2,5-9H2,1H3,(H,13,14)
InChIKeyFZNCROGPKBKVPA-UHFFFAOYSA-N
XLogP-0.27
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate?
The IUPAC name of (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate (CID 154226601) is (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate.
What is the SMILES notation for (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate?
The canonical SMILES for (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate is CCN1CCN(COC(=O)C(=O)c2ncc[nH]2)CC1.
What is the InChIKey of (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate?
The InChIKey is FZNCROGPKBKVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-15-5-7-16(8-6-15)9-19-12(18)10(17)11-13-3-4-14-11/h3-4H,2,5-9H2,1H3,(H,13,14).
What are the key properties of (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate?
(4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate has a molecular weight of 266.30 g/mol, XLogP of -0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylpiperazin-1-yl)methyl 2-(1H-imidazol-2-yl)-2-oxoacetate is sourced from PubChem (CID 154226601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).