3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one

C12H22N2O — CID 63249341

IUPAC3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCCN1C(=O)C=C(C)C
InChIInChI=1S/C12H22N2O/c1-10(2)8-12(15)14-7-5-4-6-11(14)9-13-3/h8,11,13H,4-7,9H2,1-3H3
InChIKeyWRUQHBXBPFIBJH-UHFFFAOYSA-N
MW210.32 g/mol
LogP1.55
Rot. Bonds3

About 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one

3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one (PubChem CID 63249341) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
PubChem CID63249341
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC Name3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one
SMILESCNCC1CCCCN1C(=O)C=C(C)C
InChIInChI=1S/C12H22N2O/c1-10(2)8-12(15)14-7-5-4-6-11(14)9-13-3/h8,11,13H,4-7,9H2,1-3H3
InChIKeyWRUQHBXBPFIBJH-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 95037259
1-[(2S)-2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 66569273
2-[1-(3-methylbut-2-enoyl)piperidin-2-yl]acetic acid
CID 61009139
1-[2-(methylaminomethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 115316297
2,2-difluoro-1-[2-(methylaminomethyl)piperidin-1-yl]ethanone
CID 103514142
3,3-dimethyl-1-[2-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 63249773
1-[2-(methylaminomethyl)piperidin-1-yl]pent-4-en-1-one
CID 63249502
3-(2-methoxyphenyl)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]but-2-en-1-one
CID 126789942
2-cyclopentyl-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 81425480
N-cyclopentyl-2-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 115316412
2-methoxy-2-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 103021432
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-3-(oxan-4-yl)prop-2-en-1-one
CID 126786466

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one (CID 63249341) is 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one is CNCC1CCCCN1C(=O)C=C(C)C.
What is the InChIKey of 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
The InChIKey is WRUQHBXBPFIBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O/c1-10(2)8-12(15)14-7-5-4-6-11(14)9-13-3/h8,11,13H,4-7,9H2,1-3H3.
What are the key properties of 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one?
3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one has a molecular weight of 210.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(methylaminomethyl)piperidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 63249341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).