3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal

C13H23N3O2 — CID 142004870

IUPAC3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal
SMILESCN1CCC(N2CCN(CCC=O)CC2=O)CC1
InChIInChI=1S/C13H23N3O2/c1-14-6-3-12(4-7-14)16-9-8-15(5-2-10-17)11-13(16)18/h10,12H,2-9,11H2,1H3
InChIKeyBAWTUAHZMQOFSL-UHFFFAOYSA-N
MW253.35 g/mol
LogP-0.19
Rot. Bonds4

About 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal

3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal (PubChem CID 142004870) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal.

Molecular Properties

Compound Name3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal
PubChem CID142004870
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal
SMILESCN1CCC(N2CCN(CCC=O)CC2=O)CC1
InChIInChI=1S/C13H23N3O2/c1-14-6-3-12(4-7-14)16-9-8-15(5-2-10-17)11-13(16)18/h10,12H,2-9,11H2,1H3
InChIKeyBAWTUAHZMQOFSL-UHFFFAOYSA-N
XLogP-0.19
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 5-0.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal?
The IUPAC name of 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal (CID 142004870) is 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal.
What is the SMILES notation for 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal?
The canonical SMILES for 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal is CN1CCC(N2CCN(CCC=O)CC2=O)CC1.
What is the InChIKey of 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal?
The InChIKey is BAWTUAHZMQOFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-14-6-3-12(4-7-14)16-9-8-15(5-2-10-17)11-13(16)18/h10,12H,2-9,11H2,1H3.
What are the key properties of 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal?
3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal has a molecular weight of 253.35 g/mol, XLogP of -0.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylpiperidin-4-yl)-3-oxopiperazin-1-yl]propanal is sourced from PubChem (CID 142004870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).