[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

C17H22N2O — CID 104968309

IUPAC[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C17H22N2O/c1-13-6-3-7-14(2)19(13)17(20)16-10-4-8-15(12-16)9-5-11-18/h4,8,10,12-14H,3,6-7,11,18H2,1-2H3/t13-,14+
InChIKeyUZFFJDKMCKOTTG-OKILXGFUSA-N
MW270.38 g/mol
LogP2.40
Rot. Bonds1

About [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone

[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (PubChem CID 104968309) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
PubChem CID104968309
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)c1cccc(C#CCN)c1
InChIInChI=1S/C17H22N2O/c1-13-6-3-7-14(2)19(13)17(20)16-10-4-8-15(12-16)9-5-11-18/h4,8,10,12-14H,3,6-7,11,18H2,1-2H3/t13-,14+
InChIKeyUZFFJDKMCKOTTG-OKILXGFUSA-N
XLogP2.40
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968290
[3-(3-aminoprop-1-ynyl)-4-methylphenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968304
[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]-[(2R,6S)-2,6-dimethylpiperidin-1-yl]methanone
CID 104968296
[3-(3-aminoprop-1-ynyl)phenyl]-(4-ethylpiperidin-1-yl)methanone
CID 61422057
[3-(3-aminoprop-1-ynyl)phenyl]-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62969056
[3-(3-aminoprop-1-ynyl)phenyl]-(2-ethylazepan-1-yl)methanone
CID 104691238
[3-(3-aminoprop-1-ynyl)phenyl]-(3-ethylpiperidin-1-yl)methanone
CID 60822292
1-[3-(3-aminoprop-1-ynyl)benzoyl]pyrrolidine-2-carboxamide
CID 60822366
3-(3-aminoprop-1-ynyl)-N-cyclohexyl-N-methylbenzamide
CID 60820921
[5-(3-aminoprop-1-ynyl)-2-pyridinyl]-(2,6-dimethylpiperidin-1-yl)methanone
CID 62960500
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[(2S,6S)-2,6-dimethylpiperidin-1-yl]-(3-methylphenyl)methanone
CID 791598

Frequently Asked Questions

What is the IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone (CID 104968309) is [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is C[C@@H]1CCC[C@H](C)N1C(=O)c1cccc(C#CCN)c1.
What is the InChIKey of [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
The InChIKey is UZFFJDKMCKOTTG-OKILXGFUSA-N. The full InChI is InChI=1S/C17H22N2O/c1-13-6-3-7-14(2)19(13)17(20)16-10-4-8-15(12-16)9-5-11-18/h4,8,10,12-14H,3,6-7,11,18H2,1-2H3/t13-,14+.
What are the key properties of [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone?
[3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone has a molecular weight of 270.38 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-aminoprop-1-ynyl)phenyl]-[(2S,6R)-2,6-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 104968309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).