(E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one

C11H20N2O — CID 115304242

IUPAC(E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C)(NC)CC1
InChIInChI=1S/C11H20N2O/c1-4-5-10(14)13-8-6-11(2,12-3)7-9-13/h4-5,12H,6-9H2,1-3H3/b5-4+
InChIKeyNCXCKGQXFSVSIA-SNAWJCMRSA-N
MW196.29 g/mol
LogP1.16
Rot. Bonds2

About (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one

(E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one (PubChem CID 115304242) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one
PubChem CID115304242
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name(E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one
SMILESC/C=C/C(=O)N1CCC(C)(NC)CC1
InChIInChI=1S/C11H20N2O/c1-4-5-10(14)13-8-6-11(2,12-3)7-9-13/h4-5,12H,6-9H2,1-3H3/b5-4+
InChIKeyNCXCKGQXFSVSIA-SNAWJCMRSA-N
XLogP1.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.16
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-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one (CID 115304242) is (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one is C/C=C/C(=O)N1CCC(C)(NC)CC1.
What is the InChIKey of (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one?
The InChIKey is NCXCKGQXFSVSIA-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-5-10(14)13-8-6-11(2,12-3)7-9-13/h4-5,12H,6-9H2,1-3H3/b5-4+.
What are the key properties of (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one?
(E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-methyl-4-(methylamino)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 115304242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).