(E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one

C10H18N2O — CID 131233400

IUPAC(E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCNC(C)C1C
InChIInChI=1S/C10H18N2O/c1-4-5-10(13)12-7-6-11-8(2)9(12)3/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+
InChIKeyOOAQYAQLSJEESY-SNAWJCMRSA-N
MW182.27 g/mol
LogP0.77
Rot. Bonds1

About (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one

(E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one (PubChem CID 131233400) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one
PubChem CID131233400
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name(E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CCNC(C)C1C
InChIInChI=1S/C10H18N2O/c1-4-5-10(13)12-7-6-11-8(2)9(12)3/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+
InChIKeyOOAQYAQLSJEESY-SNAWJCMRSA-N
XLogP0.77
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one (CID 131233400) is (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one is C/C=C/C(=O)N1CCNC(C)C1C.
What is the InChIKey of (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is OOAQYAQLSJEESY-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H18N2O/c1-4-5-10(13)12-7-6-11-8(2)9(12)3/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one?
(E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 182.27 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,3-dimethylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 131233400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).