1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one

C10H18N2O — CID 162374433

IUPAC1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(NC)CC1
InChIInChI=1S/C10H18N2O/c1-3-4-10(13)12-7-5-9(11-2)6-8-12/h3,9,11H,1,4-8H2,2H3
InChIKeyGBNJDCVPICOJLS-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.77
Rot. Bonds3

About 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one

1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one (PubChem CID 162374433) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one
PubChem CID162374433
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCC(NC)CC1
InChIInChI=1S/C10H18N2O/c1-3-4-10(13)12-7-5-9(11-2)6-8-12/h3,9,11H,1,4-8H2,2H3
InChIKeyGBNJDCVPICOJLS-UHFFFAOYSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one (CID 162374433) is 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCC(NC)CC1.
What is the InChIKey of 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one?
The InChIKey is GBNJDCVPICOJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-3-4-10(13)12-7-5-9(11-2)6-8-12/h3,9,11H,1,4-8H2,2H3.
What are the key properties of 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one?
1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylamino)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 162374433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).