(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one

C15H26N2O3 — CID 142388366

IUPAC(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C15H26N2O3/c1-3-14(19)7-5-8-16(2)11-15(20)17-9-4-6-13(10-17)12-18/h5,7,13,18H,3-4,6,8-12H2,1-2H3/b7-5+
InChIKeyKYFRKOYMAGRSKN-FNORWQNLSA-N
MW282.38 g/mol
LogP0.68
Rot. Bonds7

About (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one

(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one (PubChem CID 142388366) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one
PubChem CID142388366
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Name(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one
SMILESCCC(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C15H26N2O3/c1-3-14(19)7-5-8-16(2)11-15(20)17-9-4-6-13(10-17)12-18/h5,7,13,18H,3-4,6,8-12H2,1-2H3/b7-5+
InChIKeyKYFRKOYMAGRSKN-FNORWQNLSA-N
XLogP0.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one?
The IUPAC name of (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one (CID 142388366) is (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one.
What is the SMILES notation for (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one?
The canonical SMILES for (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one is CCC(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1.
What is the InChIKey of (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one?
The InChIKey is KYFRKOYMAGRSKN-FNORWQNLSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-3-14(19)7-5-8-16(2)11-15(20)17-9-4-6-13(10-17)12-18/h5,7,13,18H,3-4,6,8-12H2,1-2H3/b7-5+.
What are the key properties of (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one?
(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one has a molecular weight of 282.38 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]hex-4-en-3-one is sourced from PubChem (CID 142388366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).