3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one

C11H18N2O — CID 116825573

IUPAC3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)C1CCCN(C)C1
InChIInChI=1S/C11H18N2O/c1-12(2)8-6-11(14)10-5-4-7-13(3)9-10/h10H,4-5,7,9H2,1-3H3
InChIKeyGPLQDPBHFOMABW-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.42
Rot. Bonds1

About 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one

3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one (PubChem CID 116825573) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one
PubChem CID116825573
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one
SMILESCN(C)C#CC(=O)C1CCCN(C)C1
InChIInChI=1S/C11H18N2O/c1-12(2)8-6-11(14)10-5-4-7-13(3)9-10/h10H,4-5,7,9H2,1-3H3
InChIKeyGPLQDPBHFOMABW-UHFFFAOYSA-N
XLogP0.42
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 67923100
1-methylpiperidine-3-carbothioic S-acid
CID 116918903
1-methylpiperidine-3-carboxylic acid;hydrochloride
CID 12514711
1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 96635007
2,2-dimethyl-1-[(3R)-1-methylpiperidin-3-yl]propan-1-one
CID 155222976
1-(1-methylpiperidin-3-yl)-2-sulfanylethanone
CID 116829941
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
N-(4-cyanocyclohexyl)-N,1-dimethylpiperidine-3-carboxamide
CID 116817089
3-[methyl-(1-methylpiperidine-3-carbonyl)amino]propanoic acid
CID 110837310
2-(ethylamino)-1-(1-methylpiperidin-3-yl)ethanone
CID 116916675
(1-methylpiperidin-3-yl)-piperidin-2-ylmethanone
CID 116916943
N-(1-methylpiperidine-3-carbonyl)carbamate
CID 21202727

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one?
The IUPAC name of 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one (CID 116825573) is 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one?
The canonical SMILES for 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one is CN(C)C#CC(=O)C1CCCN(C)C1.
What is the InChIKey of 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one?
The InChIKey is GPLQDPBHFOMABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-12(2)8-6-11(14)10-5-4-7-13(3)9-10/h10H,4-5,7,9H2,1-3H3.
What are the key properties of 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one?
3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-1-(1-methylpiperidin-3-yl)prop-2-yn-1-one is sourced from PubChem (CID 116825573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).