N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide

C12H21N3O2 — CID 60801921

IUPACN-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide
SMILESCC(C)=CC(=O)N(CC(N)=O)C1CCNCC1
InChIInChI=1S/C12H21N3O2/c1-9(2)7-12(17)15(8-11(13)16)10-3-5-14-6-4-10/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16)
InChIKeyDYKFTHDMBAXSCB-UHFFFAOYSA-N
MW239.32 g/mol
LogP0.02
Rot. Bonds4

About N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide

N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide (PubChem CID 60801921) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide
PubChem CID60801921
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide
SMILESCC(C)=CC(=O)N(CC(N)=O)C1CCNCC1
InChIInChI=1S/C12H21N3O2/c1-9(2)7-12(17)15(8-11(13)16)10-3-5-14-6-4-10/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16)
InChIKeyDYKFTHDMBAXSCB-UHFFFAOYSA-N
XLogP0.02
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 50.02
H-Bond Donors ≤ 52
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 N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide (CID 60801921) is N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide is CC(C)=CC(=O)N(CC(N)=O)C1CCNCC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide?
The InChIKey is DYKFTHDMBAXSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-9(2)7-12(17)15(8-11(13)16)10-3-5-14-6-4-10/h7,10,14H,3-6,8H2,1-2H3,(H2,13,16).
What are the key properties of N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide?
N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide has a molecular weight of 239.32 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-3-methyl-N-piperidin-4-ylbut-2-enamide is sourced from PubChem (CID 60801921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).