2-ethoxy-3-oxo-3-piperazin-1-ylpropanal

C9H16N2O3 — CID 173294879

IUPAC2-ethoxy-3-oxo-3-piperazin-1-ylpropanal
SMILESCCOC(C=O)C(=O)N1CCNCC1
InChIInChI=1S/C9H16N2O3/c1-2-14-8(7-12)9(13)11-5-3-10-4-6-11/h7-8,10H,2-6H2,1H3
InChIKeyIYFDCJUYCHWKHK-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.98
Rot. Bonds4

About 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal

2-ethoxy-3-oxo-3-piperazin-1-ylpropanal (PubChem CID 173294879) has the molecular formula C9H16N2O3 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal.

Molecular Properties

Compound Name2-ethoxy-3-oxo-3-piperazin-1-ylpropanal
PubChem CID173294879
Molecular FormulaC9H16N2O3
Molecular Weight200.24 g/mol
Exact Mass200.12
IUPAC Name2-ethoxy-3-oxo-3-piperazin-1-ylpropanal
SMILESCCOC(C=O)C(=O)N1CCNCC1
InChIInChI=1S/C9H16N2O3/c1-2-14-8(7-12)9(13)11-5-3-10-4-6-11/h7-8,10H,2-6H2,1H3
InChIKeyIYFDCJUYCHWKHK-UHFFFAOYSA-N
XLogP-0.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylbutan-2-yloxy)-1-piperazin-1-ylpropan-1-one
CID 43128287
ethyl piperazine-1-carboxylate;formyl chloride
CID 174617176
1-piperazin-1-yl-2-(2-propan-2-yloxyethoxy)propan-1-one
CID 24702682
1-methyl-3-(1-oxo-1-piperazin-1-ylbutan-2-yl)urea
CID 82510029
(2S)-2-amino-1-piperazin-1-ylpentan-1-one
CID 93255588
(2S)-3-methoxy-2-methyl-1-piperazin-1-ylpropan-1-one
CID 96682051
N-methyl-N-(2-methyl-3-oxo-3-piperazin-1-ylpropyl)formamide
CID 82508662
2-methyl-1-piperazin-1-ylhexan-1-one
CID 53216088
(1-ethoxycyclopropyl)-piperazin-1-ylmethanone
CID 155895636
2-ethoxy-2-piperazin-1-ylacetic acid;dihydrochloride
CID 174325240
2-[ethyl(methyl)amino]-1-piperazin-1-ylpropan-1-one
CID 43263438
ethyl 2-(1,4-diazepane-1-carbonyl)-3,3-dimethylbutanoate
CID 116537814

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal?
The IUPAC name of 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal (CID 173294879) is 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal.
What is the SMILES notation for 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal?
The canonical SMILES for 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal is CCOC(C=O)C(=O)N1CCNCC1.
What is the InChIKey of 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal?
The InChIKey is IYFDCJUYCHWKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3/c1-2-14-8(7-12)9(13)11-5-3-10-4-6-11/h7-8,10H,2-6H2,1H3.
What are the key properties of 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal?
2-ethoxy-3-oxo-3-piperazin-1-ylpropanal has a molecular weight of 200.24 g/mol, XLogP of -0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-oxo-3-piperazin-1-ylpropanal is sourced from PubChem (CID 173294879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).