1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione

C11H18N2O4 — CID 54876612

IUPAC1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
SMILESCOCC(=O)N1CCN(C(=O)CC(C)=O)CC1
InChIInChI=1S/C11H18N2O4/c1-9(14)7-10(15)12-3-5-13(6-4-12)11(16)8-17-2/h3-8H2,1-2H3
InChIKeyKJQVCZVVUKNOCQ-UHFFFAOYSA-N
MW242.27 g/mol
LogP-0.72
Rot. Bonds4

About 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione

1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione (PubChem CID 54876612) has the molecular formula C11H18N2O4 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione.

Molecular Properties

Compound Name1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
PubChem CID54876612
Molecular FormulaC11H18N2O4
Molecular Weight242.27 g/mol
Exact Mass242.13
IUPAC Name1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione
SMILESCOCC(=O)N1CCN(C(=O)CC(C)=O)CC1
InChIInChI=1S/C11H18N2O4/c1-9(14)7-10(15)12-3-5-13(6-4-12)11(16)8-17-2/h3-8H2,1-2H3
InChIKeyKJQVCZVVUKNOCQ-UHFFFAOYSA-N
XLogP-0.72
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 5-0.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-acetyl-1,4-diazepan-1-yl)-2-methoxyethanone
CID 60712313
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 60947029
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(propan-2-ylamino)ethanone
CID 54872189
4-(2-methoxyacetyl)-N,N-dimethylpiperazine-1-carboxamide
CID 60757389
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxyethanone
CID 60637500
1-(4-propanoyl-1,4-diazepan-1-yl)butane-1,3-dione
CID 54916137
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79286675
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]butane-1,3-dione
CID 54876750
1-[4-(2-chloroethyl)piperazin-1-yl]-2-methoxyethanone;hydrochloride
CID 82032370
(E)-4-[4-(2-methoxyacetyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54875428
1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-2-methoxyethanone
CID 95606801
2-(dimethylamino)-1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]ethanone
CID 56751090

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione?
The IUPAC name of 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione (CID 54876612) is 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione.
What is the SMILES notation for 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione?
The canonical SMILES for 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione is COCC(=O)N1CCN(C(=O)CC(C)=O)CC1.
What is the InChIKey of 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione?
The InChIKey is KJQVCZVVUKNOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O4/c1-9(14)7-10(15)12-3-5-13(6-4-12)11(16)8-17-2/h3-8H2,1-2H3.
What are the key properties of 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione?
1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione has a molecular weight of 242.27 g/mol, XLogP of -0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyacetyl)piperazin-1-yl]butane-1,3-dione is sourced from PubChem (CID 54876612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).