(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one

C10H18N2O2 — CID 162736738

IUPAC(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCN(C)CC1
InChIInChI=1S/C10H18N2O2/c1-11-5-7-12(8-6-11)10(13)4-3-9-14-2/h3-4H,5-9H2,1-2H3/b4-3+
InChIKeyKZTQKCWGMSUTAL-ONEGZZNKSA-N
MW198.27 g/mol
LogP-0.04
Rot. Bonds3

About (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one

(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one (PubChem CID 162736738) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one
PubChem CID162736738
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCN(C)CC1
InChIInChI=1S/C10H18N2O2/c1-11-5-7-12(8-6-11)10(13)4-3-9-14-2/h3-4H,5-9H2,1-2H3/b4-3+
InChIKeyKZTQKCWGMSUTAL-ONEGZZNKSA-N
XLogP-0.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
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-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one (CID 162736738) is (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one is COC/C=C/C(=O)N1CCN(C)CC1.
What is the InChIKey of (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is KZTQKCWGMSUTAL-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-11-5-7-12(8-6-11)10(13)4-3-9-14-2/h3-4H,5-9H2,1-2H3/b4-3+.
What are the key properties of (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one?
(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 198.27 g/mol, XLogP of -0.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 162736738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).