(E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one

C13H24N2O2 — CID 66693640

IUPAC(E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)/C=C/CN(C)CCO)C1
InChIInChI=1S/C13H24N2O2/c1-12-5-3-8-15(11-12)13(17)6-4-7-14(2)9-10-16/h4,6,12,16H,3,5,7-11H2,1-2H3/b6-4+
InChIKeyRJJHAZVTGZANHY-GQCTYLIASA-N
MW240.35 g/mol
LogP0.73
Rot. Bonds5

About (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one

(E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one (PubChem CID 66693640) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one
PubChem CID66693640
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one
SMILESCC1CCCN(C(=O)/C=C/CN(C)CCO)C1
InChIInChI=1S/C13H24N2O2/c1-12-5-3-8-15(11-12)13(17)6-4-7-14(2)9-10-16/h4,6,12,16H,3,5,7-11H2,1-2H3/b6-4+
InChIKeyRJJHAZVTGZANHY-GQCTYLIASA-N
XLogP0.73
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 50.73
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 (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one (CID 66693640) is (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one is CC1CCCN(C(=O)/C=C/CN(C)CCO)C1.
What is the InChIKey of (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
The InChIKey is RJJHAZVTGZANHY-GQCTYLIASA-N. The full InChI is InChI=1S/C13H24N2O2/c1-12-5-3-8-15(11-12)13(17)6-4-7-14(2)9-10-16/h4,6,12,16H,3,5,7-11H2,1-2H3/b6-4+.
What are the key properties of (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one?
(E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one has a molecular weight of 240.35 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-hydroxyethyl(methyl)amino]-1-(3-methylpiperidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 66693640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).