2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C12H21NO — CID 91076591

IUPAC2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C12H21NO/c1-9(2)11-5-7-13(8-6-11)12(14)10(3)4/h9,11H,3,5-8H2,1-2,4H3
InChIKeyIQHMIHYXAYUSEY-UHFFFAOYSA-N
MW195.31 g/mol
LogP2.46
Rot. Bonds2

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

2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 91076591) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID91076591
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)N1CCC(C(C)C)CC1
InChIInChI=1S/C12H21NO/c1-9(2)11-5-7-13(8-6-11)12(14)10(3)4/h9,11H,3,5-8H2,1-2,4H3
InChIKeyIQHMIHYXAYUSEY-UHFFFAOYSA-N
XLogP2.46
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Piperidine, 1-(2-methyl-1-oxo-2-butenyl)-
CID 108247
2-Buten-1-one, 2-methyl-1-(1-piperidinyl)-
CID 21118359
Cambridge id 6578834
CID 762851
n-Methacryloylpiperidine
CID 3070236
1-[(3R)-3-tert-butylpiperidin-1-yl]-2-fluoroprop-2-en-1-one
CID 130426865
2-Fluoro-1-(3-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 138539043
2-fluoro-1-[(3R)-3-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
CID 141653272
2-fluoro-1-[(3S)-3-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
CID 141653274
(E)-4-fluoro-1-(4-propan-2-ylpiperidin-1-yl)but-2-en-1-one
CID 169651868
1-(4-Fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981794
1-(3-Fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981795
2-Fluoro-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
CID 176981855

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 91076591) is 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is C=C(C)C(=O)N1CCC(C(C)C)CC1.
What is the InChIKey of 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is IQHMIHYXAYUSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-9(2)11-5-7-13(8-6-11)12(14)10(3)4/h9,11H,3,5-8H2,1-2,4H3.
What are the key properties of 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 195.31 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 91076591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).