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

C10H17NO — CID 91039458

IUPAC2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCN(C)CC1
InChIInChI=1S/C10H17NO/c1-8(2)10(12)9-4-6-11(3)7-5-9/h9H,1,4-7H2,2-3H3
InChIKeyRISPZTKZLRXNLI-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.47
Rot. Bonds2

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

2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one (PubChem CID 91039458) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one
PubChem CID91039458
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one
SMILESC=C(C)C(=O)C1CCN(C)CC1
InChIInChI=1S/C10H17NO/c1-8(2)10(12)9-4-6-11(3)7-5-9/h9H,1,4-7H2,2-3H3
InChIKeyRISPZTKZLRXNLI-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one?
The IUPAC name of 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one (CID 91039458) is 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one?
The canonical SMILES for 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one is C=C(C)C(=O)C1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one?
The InChIKey is RISPZTKZLRXNLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-8(2)10(12)9-4-6-11(3)7-5-9/h9H,1,4-7H2,2-3H3.
What are the key properties of 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one?
2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one has a molecular weight of 167.25 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-methylpiperidin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 91039458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).