4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde

C12H16N2O3 — CID 84580776

IUPAC4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde
SMILESCc1coc(C)c1C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C12H16N2O3/c1-9-7-17-10(2)11(9)12(16)14-5-3-13(8-15)4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyNCEPBEUKCICYSX-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.81
Rot. Bonds2

About 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde

4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde (PubChem CID 84580776) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde
PubChem CID84580776
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde
SMILESCc1coc(C)c1C(=O)N1CCN(C=O)CC1
InChIInChI=1S/C12H16N2O3/c1-9-7-17-10(2)11(9)12(16)14-5-3-13(8-15)4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyNCEPBEUKCICYSX-UHFFFAOYSA-N
XLogP0.81
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylfuran-3-yl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 84575538
4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde
CID 110697608
4-(6-oxopyran-3-carbonyl)piperazine-1-carbaldehyde
CID 110697449
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
4-(6-methylpyridazine-3-carbonyl)piperazine-1-carbaldehyde
CID 110705200
4-(5-aminofuran-2-carbonyl)piperazine-1-carbaldehyde
CID 82344222
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
4-(4-iodobenzoyl)piperazine-1-carbaldehyde
CID 875264
4-(6-methoxy-3-methyl-1H-indole-2-carbonyl)piperazine-1-carbaldehyde
CID 113205397
4-(1-methylindole-3-carbonyl)piperazine-1-carbaldehyde
CID 110762463
(3-aminoindol-1-yl)-(2,4-dimethylfuran-3-yl)methanone
CID 112526900

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde (CID 84580776) is 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde is Cc1coc(C)c1C(=O)N1CCN(C=O)CC1.
What is the InChIKey of 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is NCEPBEUKCICYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-7-17-10(2)11(9)12(16)14-5-3-13(8-15)4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde?
4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde has a molecular weight of 236.27 g/mol, XLogP of 0.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 84580776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).