(E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one

C12H22N2O2 — CID 134530724

IUPAC(E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one
SMILESCOCCNC/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C12H22N2O2/c1-16-11-8-13-7-5-6-12(15)14-9-3-2-4-10-14/h5-6,13H,2-4,7-11H2,1H3/b6-5+
InChIKeyDUKHTBBHDJHVOP-AATRIKPKSA-N
MW226.32 g/mol
LogP0.79
Rot. Bonds6

About (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one

(E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one (PubChem CID 134530724) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one
PubChem CID134530724
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one
SMILESCOCCNC/C=C/C(=O)N1CCCCC1
InChIInChI=1S/C12H22N2O2/c1-16-11-8-13-7-5-6-12(15)14-9-3-2-4-10-14/h5-6,13H,2-4,7-11H2,1H3/b6-5+
InChIKeyDUKHTBBHDJHVOP-AATRIKPKSA-N
XLogP0.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one?
The IUPAC name of (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one (CID 134530724) is (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one.
What is the SMILES notation for (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one?
The canonical SMILES for (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one is COCCNC/C=C/C(=O)N1CCCCC1.
What is the InChIKey of (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one?
The InChIKey is DUKHTBBHDJHVOP-AATRIKPKSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-16-11-8-13-7-5-6-12(15)14-9-3-2-4-10-14/h5-6,13H,2-4,7-11H2,1H3/b6-5+.
What are the key properties of (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one?
(E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one has a molecular weight of 226.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2-methoxyethylamino)-1-piperidin-1-ylbut-2-en-1-one is sourced from PubChem (CID 134530724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).