4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one

C15H26N2O2 — CID 123963634

IUPAC4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)C=CCN2CCC(O)CC2)C1
InChIInChI=1S/C15H26N2O2/c1-13-4-2-9-17(12-13)15(19)5-3-8-16-10-6-14(18)7-11-16/h3,5,13-14,18H,2,4,6-12H2,1H3
InChIKeyGDZLLSMKIIQFRL-UHFFFAOYSA-N
MW266.38 g/mol
LogP1.26
Rot. Bonds3

About 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one

4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 123963634) has the molecular formula C15H26N2O2 and a molecular weight of 266.38 g/mol. Its IUPAC name is 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID123963634
Molecular FormulaC15H26N2O2
Molecular Weight266.38 g/mol
Exact Mass266.20
IUPAC Name4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)C=CCN2CCC(O)CC2)C1
InChIInChI=1S/C15H26N2O2/c1-13-4-2-9-17(12-13)15(19)5-3-8-16-10-6-14(18)7-11-16/h3,5,13-14,18H,2,4,6-12H2,1H3
InChIKeyGDZLLSMKIIQFRL-UHFFFAOYSA-N
XLogP1.26
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one (CID 123963634) is 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one is CC1CCCN(C(=O)C=CCN2CCC(O)CC2)C1.
What is the InChIKey of 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is GDZLLSMKIIQFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O2/c1-13-4-2-9-17(12-13)15(19)5-3-8-16-10-6-14(18)7-11-16/h3,5,13-14,18H,2,4,6-12H2,1H3.
What are the key properties of 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 266.38 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxypiperidin-1-yl)-1-(3-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 123963634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).