1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one

C11H20N2O — CID 63254842

IUPAC1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCCC1C(C)N
InChIInChI=1S/C11H20N2O/c1-3-6-11(14)13-8-5-4-7-10(13)9(2)12/h3,9-10H,1,4-8,12H2,2H3
InChIKeyZIRISPGWGUMSRZ-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.29
Rot. Bonds3

About 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one

1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one (PubChem CID 63254842) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one.

Molecular Properties

Compound Name1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one
PubChem CID63254842
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one
SMILESC=CCC(=O)N1CCCCC1C(C)N
InChIInChI=1S/C11H20N2O/c1-3-6-11(14)13-8-5-4-7-10(13)9(2)12/h3,9-10H,1,4-8,12H2,2H3
InChIKeyZIRISPGWGUMSRZ-UHFFFAOYSA-N
XLogP1.29
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-3-prop-2-enylimidazolidine-2,4,5-trione
CID 119437679
1-[2-(1-aminoethyl)piperidin-1-yl]pentan-1-one
CID 63255456
1-[2-(1-aminoethyl)piperidin-1-yl]-3-methylpentan-1-one
CID 114875604
1-[2-(1-aminoethyl)piperidin-1-yl]-3-ethylpentan-1-one;hydrochloride
CID 119435731
1-[2-(1-aminoethyl)piperidin-1-yl]-2-[methyl(propan-2-yl)amino]ethanone
CID 119434682
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(cyclopropylmethylamino)ethanone
CID 122080228
N-[4-[2-(1-aminoethyl)piperidin-1-yl]-4-oxobutan-2-yl]cyclopentanecarboxamide;hydrochloride
CID 119437270
1-[2-(1-aminoethyl)piperidin-1-yl]-2-propylsulfanylethanone;hydrochloride
CID 119435761
[2-(1-aminoethyl)piperidin-1-yl]-pyrrolidin-1-ylmethanone
CID 79161243
1-[2-[(2R)-2-[(1S)-1-aminoethyl]piperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 124692827
1-[2-(1-aminoethyl)piperidin-1-yl]-3-(2-methylpropylsulfonyl)propan-1-one
CID 119435506
[2-(1-aminoethyl)piperidin-1-yl]-(2-ethyl-2-methylcyclopropyl)methanone;hydrochloride
CID 119436126

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one?
The IUPAC name of 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one (CID 63254842) is 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one.
What is the SMILES notation for 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one?
The canonical SMILES for 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one is C=CCC(=O)N1CCCCC1C(C)N.
What is the InChIKey of 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one?
The InChIKey is ZIRISPGWGUMSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-6-11(14)13-8-5-4-7-10(13)9(2)12/h3,9-10H,1,4-8,12H2,2H3.
What are the key properties of 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one?
1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-aminoethyl)piperidin-1-yl]but-3-en-1-one is sourced from PubChem (CID 63254842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).