1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one

C11H20N2O — CID 23034763

IUPAC1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1CN(C)C
InChIInChI=1S/C11H20N2O/c1-4-11(14)13-8-6-5-7-10(13)9-12(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyDEDKOAPQBOIGCI-UHFFFAOYSA-N
MW196.29 g/mol
LogP1.12
Rot. Bonds3

About 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one

1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 23034763) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one
PubChem CID23034763
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCCCC1CN(C)C
InChIInChI=1S/C11H20N2O/c1-4-11(14)13-8-6-5-7-10(13)9-12(2)3/h4,10H,1,5-9H2,2-3H3
InChIKeyDEDKOAPQBOIGCI-UHFFFAOYSA-N
XLogP1.12
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.12
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 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one (CID 23034763) is 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCCC1CN(C)C.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is DEDKOAPQBOIGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O/c1-4-11(14)13-8-6-5-7-10(13)9-12(2)3/h4,10H,1,5-9H2,2-3H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one?
1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 196.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 23034763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).