3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one

C14H20N2O — CID 116564816

IUPAC3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cccn1C1CCNCC1
InChIInChI=1S/C14H20N2O/c1-11(2)10-14(17)13-4-3-9-16(13)12-5-7-15-8-6-12/h3-4,9,12,15H,1,5-8,10H2,2H3
InChIKeyIPIBEDIJOCFDBR-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.56
Rot. Bonds4

About 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one

3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one (PubChem CID 116564816) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one
PubChem CID116564816
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one
SMILESC=C(C)CC(=O)c1cccn1C1CCNCC1
InChIInChI=1S/C14H20N2O/c1-11(2)10-14(17)13-4-3-9-16(13)12-5-7-15-8-6-12/h3-4,9,12,15H,1,5-8,10H2,2H3
InChIKeyIPIBEDIJOCFDBR-UHFFFAOYSA-N
XLogP2.56
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloroprop-2-enyl)-1-piperidin-4-ylpyrrole-2-carboxamide
CID 115739736
1-(1-piperidin-4-ylpyrrol-2-yl)-2-propan-2-yloxyethanone
CID 116564730
5,5,5-trifluoro-1-(1-piperidin-4-ylpyrrol-2-yl)pentan-1-one
CID 116564797
cyclopropyl-(1-piperidin-4-ylpyrrol-2-yl)methanone
CID 116564829
2-methyl-2-[(1-piperidin-4-ylpyrrole-2-carbonyl)amino]propanoic acid
CID 62715245
N-(2-amino-2-oxoethyl)-N-ethyl-1-piperidin-4-ylpyrrole-2-carboxamide
CID 103101886
N-[(2S)-2-hydroxypropyl]-1-piperidin-4-ylpyrrole-2-carboxamide
CID 107221129
N-(3-methylpentan-3-yl)-1-piperidin-4-ylpyrrole-2-carboxamide
CID 106328568
N-(1-hydroxy-2-methylpropan-2-yl)-1-piperidin-4-ylpyrrole-2-carboxamide
CID 62715225
N-(4-amino-4-oxobutan-2-yl)-1-piperidin-4-ylpyrrole-2-carboxamide
CID 115740642
1-(1-piperidin-4-ylpyrrol-2-yl)-2-pyridin-2-ylethanone
CID 116564830
1-(1-piperidin-4-ylpyrrol-2-yl)-2-thiophen-3-ylethanone
CID 116564805

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one?
The IUPAC name of 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one (CID 116564816) is 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one.
What is the SMILES notation for 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one?
The canonical SMILES for 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one is C=C(C)CC(=O)c1cccn1C1CCNCC1.
What is the InChIKey of 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one?
The InChIKey is IPIBEDIJOCFDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-11(2)10-14(17)13-4-3-9-16(13)12-5-7-15-8-6-12/h3-4,9,12,15H,1,5-8,10H2,2H3.
What are the key properties of 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one?
3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one has a molecular weight of 232.33 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1-piperidin-4-ylpyrrol-2-yl)but-3-en-1-one is sourced from PubChem (CID 116564816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).