1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one

C17H22N2O — CID 42508292

IUPAC1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](N(C)Cc2ccccc2)C1
InChIInChI=1S/C17H22N2O/c1-3-8-17(20)19-12-7-11-16(14-19)18(2)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7,11-14H2,1-2H3/t16-/m1/s1
InChIKeyNFZKPDKLOYJVPP-MRXNPFEDSA-N
MW270.38 g/mol
LogP2.13
Rot. Bonds3

About 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one

1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one (PubChem CID 42508292) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one
PubChem CID42508292
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCC[C@@H](N(C)Cc2ccccc2)C1
InChIInChI=1S/C17H22N2O/c1-3-8-17(20)19-12-7-11-16(14-19)18(2)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7,11-14H2,1-2H3/t16-/m1/s1
InChIKeyNFZKPDKLOYJVPP-MRXNPFEDSA-N
XLogP2.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 66567107
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-oxidopyridin-1-ium-4-yl)methanone
CID 45204558
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-propan-2-ylsulfanylethanone
CID 95716799
[3-[benzyl(methyl)amino]piperidin-1-yl]-(1-benzylpyrazol-4-yl)methanone
CID 45220798
[3-[benzyl(methyl)amino]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 45206682
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 25293575
[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 25455997
2-(1,3-benzodioxol-5-yl)-1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]ethanone
CID 42300271
1-[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 25450628
N-benzyl-N,1-dimethylpiperidin-3-amine;ethane
CID 142272680
[(3S)-3-[benzyl(methyl)amino]piperidin-1-yl]-[2-(1,2,4-triazol-4-yl)-4-pyridinyl]methanone
CID 95715751
5-[3-[benzyl(methyl)amino]piperidine-1-carbonyl]-4,6-dimethylpyran-2-one
CID 45217908

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one?
The IUPAC name of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one (CID 42508292) is 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one?
The canonical SMILES for 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCC[C@@H](N(C)Cc2ccccc2)C1.
What is the InChIKey of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one?
The InChIKey is NFZKPDKLOYJVPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H22N2O/c1-3-8-17(20)19-12-7-11-16(14-19)18(2)13-15-9-5-4-6-10-15/h4-6,9-10,16H,7,11-14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one?
1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 270.38 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-[benzyl(methyl)amino]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 42508292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).