1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one

C18H26N2O — CID 129479602

IUPAC1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESC=CC[C@H]1N(C(=O)CCc2ccccn2)CCCC1(C)C
InChIInChI=1S/C18H26N2O/c1-4-8-16-18(2,3)12-7-14-20(16)17(21)11-10-15-9-5-6-13-19-15/h4-6,9,13,16H,1,7-8,10-12,14H2,2-3H3/t16-/m1/s1
InChIKeyJEXKFYBUBZGVFG-MRXNPFEDSA-N
MW286.42 g/mol
LogP3.61
Rot. Bonds5

About 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one

1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one (PubChem CID 129479602) has the molecular formula C18H26N2O and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one.

Molecular Properties

Compound Name1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
PubChem CID129479602
Molecular FormulaC18H26N2O
Molecular Weight286.42 g/mol
Exact Mass286.20
IUPAC Name1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one
SMILESC=CC[C@H]1N(C(=O)CCc2ccccn2)CCCC1(C)C
InChIInChI=1S/C18H26N2O/c1-4-8-16-18(2,3)12-7-14-20(16)17(21)11-10-15-9-5-6-13-19-15/h4-6,9,13,16H,1,7-8,10-12,14H2,2-3H3/t16-/m1/s1
InChIKeyJEXKFYBUBZGVFG-MRXNPFEDSA-N
XLogP3.61
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-(3-pyridin-2-ylpropanoyl)pyrrolidine-2-carboxylic acid
CID 81453761
1-[2-(aminomethyl)piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 81479420
1-[2-(hydroxymethyl)azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 116636366
3-pyridin-2-yl-1-pyrrolidin-1-ylpropan-1-one
CID 84583378
1-(3-amino-2,2-dimethylpyrrolidin-1-yl)-3-pyridin-2-ylpropan-1-one
CID 115275314
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
1-[(4aS,8aS)-4a-(3,6-dihydro-2H-pyran-4-yl)-3,4,5,7,8,8a-hexahydro-2H-pyrano[4,3-b]pyridin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 135115995
1-[(2S)-2-[(2S)-1-ethylpyrrolidin-2-yl]pyrrolidin-1-yl]-4-pyridin-2-ylbutan-1-one
CID 95339985
1-(2,2-dimethylpiperazin-1-yl)-3-pyridin-2-ylpropan-1-one
CID 81483874
1-[(2S)-2-[2-(4-hydroxyphenyl)ethyl]piperidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 96580901
(3S)-3-benzyl-4-(3-pyridin-2-ylpropanoyl)-1,4-diazepan-2-one
CID 125144222
1-[(4S)-4-[methyl(pyridin-2-ylmethyl)amino]azepan-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129473864

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The IUPAC name of 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one (CID 129479602) is 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one.
What is the SMILES notation for 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The canonical SMILES for 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one is C=CC[C@H]1N(C(=O)CCc2ccccn2)CCCC1(C)C.
What is the InChIKey of 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?
The InChIKey is JEXKFYBUBZGVFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H26N2O/c1-4-8-16-18(2,3)12-7-14-20(16)17(21)11-10-15-9-5-6-13-19-15/h4-6,9,13,16H,1,7-8,10-12,14H2,2-3H3/t16-/m1/s1.
What are the key properties of 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one?
1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one has a molecular weight of 286.42 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3,3-dimethyl-2-prop-2-enylpiperidin-1-yl]-3-pyridin-2-ylpropan-1-one is sourced from PubChem (CID 129479602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).