1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one

C16H22N2O2 — CID 126784976

IUPAC1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C(C)=CC(=O)N1CCCC(N)C1
InChIInChI=1S/C16H22N2O2/c1-12(14-7-3-4-8-15(14)20-2)10-16(19)18-9-5-6-13(17)11-18/h3-4,7-8,10,13H,5-6,9,11,17H2,1-2H3
InChIKeyOLZBUNQULMRCHA-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.05
Rot. Bonds3

About 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one

1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one (PubChem CID 126784976) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one.

Molecular Properties

Compound Name1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
PubChem CID126784976
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one
SMILESCOc1ccccc1C(C)=CC(=O)N1CCCC(N)C1
InChIInChI=1S/C16H22N2O2/c1-12(14-7-3-4-8-15(14)20-2)10-16(19)18-9-5-6-13(17)11-18/h3-4,7-8,10,13H,5-6,9,11,17H2,1-2H3
InChIKeyOLZBUNQULMRCHA-UHFFFAOYSA-N
XLogP2.05
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-aminopiperidin-1-yl]-(2-methoxyphenyl)methanone
CID 129366272
(3-aminopiperidin-1-yl)-(2-methoxyphenyl)methanone;hydrochloride
CID 119381351
1-(3-aminopyrrolidin-1-yl)-4-(2-methoxyphenyl)-3-methylbut-2-en-1-one
CID 126795178
(2-methoxyphenyl) 3-aminopiperidine-1-carboxylate
CID 116819357
1-(3-aminopiperidin-1-yl)-3-methylbut-2-en-1-one
CID 61295908
1-(3-aminopiperidin-1-yl)-2-(2-methoxyphenoxy)ethanone;hydrochloride
CID 119377091
(3S)-1-[(Z)-3-(2-chlorophenyl)but-2-enoyl]piperidine-3-carboxamide
CID 95298160
1-[(3R)-3-aminopiperidin-1-yl]-3-(2-methoxyphenoxy)propan-1-one
CID 124593466
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789942
1-(3-aminopyrrolidin-1-yl)-3-(4-methoxyphenyl)but-2-en-1-one
CID 126790082
1-(3-aminopiperidin-1-yl)-2-(2,6-dimethoxyphenyl)ethanone;hydrochloride
CID 119380108

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one?
The IUPAC name of 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one (CID 126784976) is 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one.
What is the SMILES notation for 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one?
The canonical SMILES for 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one is COc1ccccc1C(C)=CC(=O)N1CCCC(N)C1.
What is the InChIKey of 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one?
The InChIKey is OLZBUNQULMRCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12(14-7-3-4-8-15(14)20-2)10-16(19)18-9-5-6-13(17)11-18/h3-4,7-8,10,13H,5-6,9,11,17H2,1-2H3.
What are the key properties of 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one?
1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one has a molecular weight of 274.36 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopiperidin-1-yl)-3-(2-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 126784976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).