4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde

C14H16N2O4 — CID 94285024

IUPAC4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H16N2O4/c17-9-16-5-3-15(4-6-16)8-12(18)11-1-2-13-14(7-11)20-10-19-13/h1-2,7,9H,3-6,8,10H2
InChIKeyXSRVTXIPPNWTJN-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.37
Rot. Bonds4

About 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde

4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde (PubChem CID 94285024) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
PubChem CID94285024
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde
SMILESO=CN1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C14H16N2O4/c17-9-16-5-3-15(4-6-16)8-12(18)11-1-2-13-14(7-11)20-10-19-13/h1-2,7,9H,3-6,8,10H2
InChIKeyXSRVTXIPPNWTJN-UHFFFAOYSA-N
XLogP0.37
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-1-(1,3-benzodioxol-5-yl)ethanone
CID 110368863
1-(1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)ethanone
CID 110368836
ethyl 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 110368868
1-(1,3-benzodioxol-5-yl)-2-[4-(4-chlorophenyl)piperazin-1-yl]ethanone
CID 3238991
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 110368853
1-(1,3-benzodioxol-5-yl)-2-(3,3,4-trimethylpiperazin-1-yl)ethanone
CID 63635151
1-[4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazin-1-yl]-2-thiophen-2-ylethanone
CID 110368849
1-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 110368732
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone;hydrochloride
CID 171668811
1,3-benzodioxol-5-yl-(4-prop-2-enylpiperazin-1-yl)methanone
CID 17105175
4-[2-(3-methoxyphenyl)-2-oxoethyl]piperazine-1-carbaldehyde
CID 82121920
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-phenacylpiperazin-1-yl)acetamide
CID 11429359

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde (CID 94285024) is 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde is O=CN1CCN(CC(=O)c2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
The InChIKey is XSRVTXIPPNWTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-9-16-5-3-15(4-6-16)8-12(18)11-1-2-13-14(7-11)20-10-19-13/h1-2,7,9H,3-6,8,10H2.
What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde?
4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde has a molecular weight of 276.29 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]piperazine-1-carbaldehyde is sourced from PubChem (CID 94285024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).