4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde

C12H16N2O3 — CID 110697608

IUPAC4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde
SMILESCc1cc(C(=O)N2CCN(C=O)CC2)oc1C
InChIInChI=1S/C12H16N2O3/c1-9-7-11(17-10(9)2)12(16)14-5-3-13(8-15)4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyHAKSEQRVYODSSZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.81
Rot. Bonds2

About 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde

4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde (PubChem CID 110697608) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde
PubChem CID110697608
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde
SMILESCc1cc(C(=O)N2CCN(C=O)CC2)oc1C
InChIInChI=1S/C12H16N2O3/c1-9-7-11(17-10(9)2)12(16)14-5-3-13(8-15)4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyHAKSEQRVYODSSZ-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

4-(2,4-dimethylfuran-3-carbonyl)piperazine-1-carbaldehyde
CID 84580776
4-(5-aminofuran-2-carbonyl)piperazine-1-carbaldehyde
CID 82344222
ethyl 1-(4,5-dimethylfuran-2-carbonyl)piperidine-4-carboxylate
CID 110697653
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
CID 28748690
1-(4-cyclobutylpiperazin-1-yl)-2-[4-(4,5-dimethylfuran-2-carbonyl)piperazin-1-yl]ethanone
CID 57442857
4-(2-methyl-1,3-benzoxazole-5-carbonyl)piperazine-1-carbaldehyde
CID 110387912
N-(3-chloro-4-methylphenyl)-4-(4-formylpiperazine-1-carbonyl)benzamide
CID 109046404
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
4-(6-methylpyridazine-3-carbonyl)piperazine-1-carbaldehyde
CID 110705200
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495
4-(1-cyclopropyl-2,5-dimethylpyrrole-3-carbonyl)piperazine-1-carbaldehyde
CID 110698857
methyl (4R)-3-[1-(4,5-dimethylfuran-2-carbonyl)piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 23941107

Frequently Asked Questions

What is the IUPAC name of 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde (CID 110697608) is 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde is Cc1cc(C(=O)N2CCN(C=O)CC2)oc1C.
What is the InChIKey of 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde?
The InChIKey is HAKSEQRVYODSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-9-7-11(17-10(9)2)12(16)14-5-3-13(8-15)4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 4-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde?
4-(4,5-dimethylfuran-2-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-(4,5-dimethylfuran-2-carbonyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 110697608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).