1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one

C12H21NO — CID 168877570

IUPAC1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CC(CCC)CCN1C
InChIInChI=1S/C12H21NO/c1-4-6-10-7-8-13(3)11(9-10)12(14)5-2/h5,10-11H,2,4,6-9H2,1,3H3
InChIKeyAFDUMJCFQGDIEE-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.25
Rot. Bonds4

About 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one

1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one (PubChem CID 168877570) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one
PubChem CID168877570
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one
SMILESC=CC(=O)C1CC(CCC)CCN1C
InChIInChI=1S/C12H21NO/c1-4-6-10-7-8-13(3)11(9-10)12(14)5-2/h5,10-11H,2,4,6-9H2,1,3H3
InChIKeyAFDUMJCFQGDIEE-UHFFFAOYSA-N
XLogP2.25
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Cyclohexyl-4-(propan-2-ylamino)pent-1-en-3-one
CID 57918993
(2S)-1-methyl-2-[(E,3R)-3-methylhept-5-en-2-yl]piperidin-3-one
CID 58333057
(2S)-1-methyl-2-[(Z,3R)-3-methylhept-5-en-2-yl]piperidin-3-one
CID 58333060
(2S)-2-[(E,3R)-8,8-dideuterio-3-methyloct-5-en-2-yl]-1-methylpiperidin-3-one
CID 58333061
1-(2-Methyl-2-azabicyclo[2.2.2]oct-5-en-3-yl)ethanone
CID 58849896
1-[(3Z)-7-methyl-7-azabicyclo[4.2.2]dec-3-en-8-yl]ethanone
CID 59400952
(3S)-3-piperidin-1-yldec-9-en-2-one
CID 59578332
1-(7-Methyl-7-azabicyclo[4.2.2]dec-3-en-8-yl)ethanone
CID 72274057
4-(Dimethylamino)undec-1-en-3-one
CID 88520222
5-(2,2,6,6-Tetramethyl-1-prop-2-enylpiperidin-4-yl)pent-1-en-3-one
CID 89829225
2,4-Dimethyl-4-[methyl(propan-2-yl)amino]dec-9-en-3-one
CID 90351461
(4S)-2,4-dimethyl-4-[methyl(propan-2-yl)amino]non-8-en-3-one
CID 90351464

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one?
The IUPAC name of 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one (CID 168877570) is 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one?
The canonical SMILES for 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one is C=CC(=O)C1CC(CCC)CCN1C.
What is the InChIKey of 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one?
The InChIKey is AFDUMJCFQGDIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-4-6-10-7-8-13(3)11(9-10)12(14)5-2/h5,10-11H,2,4,6-9H2,1,3H3.
What are the key properties of 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one?
1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-4-propylpiperidin-2-yl)prop-2-en-1-one is sourced from PubChem (CID 168877570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).