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

C11H20N2O — CID 77015507

IUPAC1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCC(CCN)C1
InChIInChI=1S/C11H20N2O/c1-2-4-11(14)13-8-3-5-10(9-13)6-7-12/h2,4,10H,3,5-9,12H2,1H3
InChIKeyAROZQYIPQSTNPF-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.15
Rot. Bonds3

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

1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 77015507) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID77015507
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCC(CCN)C1
InChIInChI=1S/C11H20N2O/c1-2-4-11(14)13-8-3-5-10(9-13)6-7-12/h2,4,10H,3,5-9,12H2,1H3
InChIKeyAROZQYIPQSTNPF-UHFFFAOYSA-N
XLogP1.15
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 ≤ 51.15
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

1-[3-(aminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 76933146
1-[3-(2-aminoethyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 44784895
[3-(2-aminoethyl)piperidin-1-yl]-cyclobutylmethanone
CID 63766706
1-[3-(2-aminoethyl)piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 63766130
(2E,4E)-1-(3-aminopiperidin-1-yl)hexa-2,4-dien-1-one
CID 82234986
1-[3-(2-aminoethyl)piperidin-1-yl]-3-cyclopentylpropan-1-one;hydrochloride
CID 120727419
ethyl (3S)-1-[(E)-but-2-enoyl]piperidine-3-carboxylate
CID 81344952
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
[3-(2-aminoethyl)piperidin-1-yl]-(6-bicyclo[3.1.0]hexanyl)methanone;hydrochloride
CID 120727386
[3-(2-aminoethyl)piperidin-1-yl]-(5-methyloxolan-2-yl)methanone
CID 81330681
3-(2-aminoethyl)-N-butylpiperidine-1-carboxamide
CID 63766173
[3-(2-aminoethyl)piperidin-1-yl]-(2,4,6-trimethylphenyl)methanone
CID 63765556

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one (CID 77015507) is 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCCC(CCN)C1.
What is the InChIKey of 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is AROZQYIPQSTNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-2-4-11(14)13-8-3-5-10(9-13)6-7-12/h2,4,10H,3,5-9,12H2,1H3.
What are the key properties of 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one?
1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 77015507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).