(2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one

C11H21N3O — CID 89321947

IUPAC(2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one
SMILESC=C[C@H](C(=O)N1CCN(C)CC1)N(C)C
InChIInChI=1S/C11H21N3O/c1-5-10(12(2)3)11(15)14-8-6-13(4)7-9-14/h5,10H,1,6-9H2,2-4H3/t10-/m1/s1
InChIKeyBCERYDWXDUKNNK-SNVBAGLBSA-N
MW211.31 g/mol
LogP-0.12
Rot. Bonds3

About (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one

(2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one (PubChem CID 89321947) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one.

Molecular Properties

Compound Name(2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one
PubChem CID89321947
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name(2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one
SMILESC=C[C@H](C(=O)N1CCN(C)CC1)N(C)C
InChIInChI=1S/C11H21N3O/c1-5-10(12(2)3)11(15)14-8-6-13(4)7-9-14/h5,10H,1,6-9H2,2-4H3/t10-/m1/s1
InChIKeyBCERYDWXDUKNNK-SNVBAGLBSA-N
XLogP-0.12
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 5-0.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one?
The IUPAC name of (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one (CID 89321947) is (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one.
What is the SMILES notation for (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one?
The canonical SMILES for (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one is C=C[C@H](C(=O)N1CCN(C)CC1)N(C)C.
What is the InChIKey of (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one?
The InChIKey is BCERYDWXDUKNNK-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H21N3O/c1-5-10(12(2)3)11(15)14-8-6-13(4)7-9-14/h5,10H,1,6-9H2,2-4H3/t10-/m1/s1.
What are the key properties of (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one?
(2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one has a molecular weight of 211.31 g/mol, XLogP of -0.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(dimethylamino)-1-(4-methylpiperazin-1-yl)but-3-en-1-one is sourced from PubChem (CID 89321947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).