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

C16H28N2O3 — CID 142482494

IUPAC(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C16H28N2O3/c1-13(2)15(20)7-5-8-17(3)11-16(21)18-9-4-6-14(10-18)12-19/h5,7,13-14,19H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyXTTBQBLIFZBWBR-FNORWQNLSA-N
MW296.41 g/mol
LogP0.93
Rot. Bonds7

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

(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one (PubChem CID 142482494) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one.

Molecular Properties

Compound Name(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one
PubChem CID142482494
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one
SMILESCC(C)C(=O)/C=C/CN(C)CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C16H28N2O3/c1-13(2)15(20)7-5-8-17(3)11-16(21)18-9-4-6-14(10-18)12-19/h5,7,13-14,19H,4,6,8-12H2,1-3H3/b7-5+
InChIKeyXTTBQBLIFZBWBR-FNORWQNLSA-N
XLogP0.93
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 50.93
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]-2-methylhex-4-en-3-one?
The IUPAC name of (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one (CID 142482494) is (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one.
What is the SMILES notation for (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one?
The canonical SMILES for (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one is CC(C)C(=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]-2-methylhex-4-en-3-one?
The InChIKey is XTTBQBLIFZBWBR-FNORWQNLSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-13(2)15(20)7-5-8-17(3)11-16(21)18-9-4-6-14(10-18)12-19/h5,7,13-14,19H,4,6,8-12H2,1-3H3/b7-5+.
What are the key properties of (E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one?
(E)-6-[[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-methylamino]-2-methylhex-4-en-3-one has a molecular weight of 296.41 g/mol, XLogP of 0.93, 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]-2-methylhex-4-en-3-one is sourced from PubChem (CID 142482494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).