1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one

C12H22N2O — CID 79992618

IUPAC1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CC(C)CC(N)C1
InChIInChI=1S/C12H22N2O/c1-4-5-10(3)12(15)14-7-9(2)6-11(13)8-14/h5,9,11H,4,6-8,13H2,1-3H3
InChIKeyQXGWQBCAGUITPE-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.54
Rot. Bonds2

About 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one

1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one (PubChem CID 79992618) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one.

Molecular Properties

Compound Name1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one
PubChem CID79992618
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one
SMILESCCC=C(C)C(=O)N1CC(C)CC(N)C1
InChIInChI=1S/C12H22N2O/c1-4-5-10(3)12(15)14-7-9(2)6-11(13)8-14/h5,9,11H,4,6-8,13H2,1-3H3
InChIKeyQXGWQBCAGUITPE-UHFFFAOYSA-N
XLogP1.54
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.54
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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Related Compounds

(Z)-1-(3-aminopiperidin-1-yl)-2-methylpent-2-en-1-one
CID 82234988
(Z)-1-(3-hydroxyazetidin-1-yl)-2-methylpent-2-en-1-one
CID 63106217
(Z)-1-(3-hydroxy-4-methylpyrrolidin-1-yl)-2-methylpent-2-en-1-one
CID 131409764
1-(4-acetylpiperazin-1-yl)-2-methylpent-2-en-1-one
CID 71897559
(Z)-1-[3-(1-aminoethyl)pyrrolidin-1-yl]-2-methylpent-2-en-1-one
CID 112630556
(Z)-1-[(2R)-2-ethylmorpholin-4-yl]-2-methylpent-2-en-1-one
CID 95154056
(3-amino-5-methylpiperidin-1-yl)-(2,2-dimethylcyclopropyl)methanone
CID 107002279
ethyl 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylate
CID 43424005
4-ethyl-1-[(Z)-2-methylpent-2-enoyl]piperidine-2-carboxylic acid
CID 114427226
(Z)-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpent-2-en-1-one
CID 80707062
2-methylpropyl 3-amino-5-methylpiperidine-1-carboxylate
CID 79994442
1-(3-amino-5-methylpiperidin-1-yl)-3-methylsulfanylpropan-1-one
CID 79994537

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one?
The IUPAC name of 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one (CID 79992618) is 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one.
What is the SMILES notation for 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one?
The canonical SMILES for 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one is CCC=C(C)C(=O)N1CC(C)CC(N)C1.
What is the InChIKey of 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one?
The InChIKey is QXGWQBCAGUITPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-4-5-10(3)12(15)14-7-9(2)6-11(13)8-14/h5,9,11H,4,6-8,13H2,1-3H3.
What are the key properties of 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one?
1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methylpiperidin-1-yl)-2-methylpent-2-en-1-one is sourced from PubChem (CID 79992618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).