(E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one

C11H20N2O2 — CID 167185900

IUPAC(E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C11H20N2O2/c1-10-9-13(7-6-12(10)2)11(14)5-4-8-15-3/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyQVRRYIIJKZSXFC-SNAWJCMRSA-N
MW212.29 g/mol
LogP0.35
Rot. Bonds3

About (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one

(E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one (PubChem CID 167185900) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one
PubChem CID167185900
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCN(C)C(C)C1
InChIInChI=1S/C11H20N2O2/c1-10-9-13(7-6-12(10)2)11(14)5-4-8-15-3/h4-5,10H,6-9H2,1-3H3/b5-4+
InChIKeyQVRRYIIJKZSXFC-SNAWJCMRSA-N
XLogP0.35
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.35
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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Related Compounds

(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
CID 147392061
(E)-4-methoxy-1-(4-methylpiperazin-1-yl)but-2-en-1-one
CID 162736738
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
4-methoxy-1-piperidin-1-ylbut-2-en-1-one
CID 154463979
N-(2-methoxyethyl)-3,4-dimethylpiperazine-1-carboxamide
CID 167088370
methyl 4-(3,4-dimethylpiperazin-1-yl)-4-oxobutanoate
CID 110707573
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one
CID 167089469
2-(cyclopropylmethylamino)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 63633328
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-methylpentan-1-one
CID 63634723
3-amino-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609743
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609559

Frequently Asked Questions

What is the IUPAC name of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one?
The IUPAC name of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one (CID 167185900) is (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one.
What is the SMILES notation for (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one?
The canonical SMILES for (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one is COC/C=C/C(=O)N1CCN(C)C(C)C1.
What is the InChIKey of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one?
The InChIKey is QVRRYIIJKZSXFC-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-10-9-13(7-6-12(10)2)11(14)5-4-8-15-3/h4-5,10H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one?
(E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one has a molecular weight of 212.29 g/mol, XLogP of 0.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-dimethylpiperazin-1-yl)-4-methoxybut-2-en-1-one is sourced from PubChem (CID 167185900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).