1-(3-methylpiperazin-1-yl)but-2-yn-1-one

C9H14N2O — CID 107990484

IUPAC1-(3-methylpiperazin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCNC(C)C1
InChIInChI=1S/C9H14N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h8,10H,5-7H2,1-2H3
InChIKeyWAFLQBSTZFGIMV-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.17
Rot. Bonds

About 1-(3-methylpiperazin-1-yl)but-2-yn-1-one

1-(3-methylpiperazin-1-yl)but-2-yn-1-one (PubChem CID 107990484) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-(3-methylpiperazin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-(3-methylpiperazin-1-yl)but-2-yn-1-one
PubChem CID107990484
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-(3-methylpiperazin-1-yl)but-2-yn-1-one
SMILESCC#CC(=O)N1CCNC(C)C1
InChIInChI=1S/C9H14N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h8,10H,5-7H2,1-2H3
InChIKeyWAFLQBSTZFGIMV-UHFFFAOYSA-N
XLogP-0.17
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylpiperazin-1-yl)ethanone
CID 10749289
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 142291069
cyclopropyl-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427815
N,N,3-trimethylpiperazine-1-carboxamide
CID 14090595
[(3S)-3-methylpiperazin-1-yl]-(3-methylpiperidin-1-yl)methanone
CID 104976373
1-(4-methylpiperidin-1-yl)but-2-yn-1-one
CID 118234091
2-amino-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 130636624
[(3S)-3-methylpiperazin-1-yl]-piperidin-1-ylmethanone
CID 104976372
(3,5-dimethylphenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119578061
ethane;methanamine;methoxymethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
CID 178118742
1-[(3S)-3-methylpiperazin-1-yl]butan-1-one
CID 11355735
cyclobutyl-[(3R)-3-methylpiperazin-1-yl]methanone
CID 81427984

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylpiperazin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-(3-methylpiperazin-1-yl)but-2-yn-1-one (CID 107990484) is 1-(3-methylpiperazin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-(3-methylpiperazin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-(3-methylpiperazin-1-yl)but-2-yn-1-one is CC#CC(=O)N1CCNC(C)C1.
What is the InChIKey of 1-(3-methylpiperazin-1-yl)but-2-yn-1-one?
The InChIKey is WAFLQBSTZFGIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-4-9(12)11-6-5-10-8(2)7-11/h8,10H,5-7H2,1-2H3.
What are the key properties of 1-(3-methylpiperazin-1-yl)but-2-yn-1-one?
1-(3-methylpiperazin-1-yl)but-2-yn-1-one has a molecular weight of 166.22 g/mol, XLogP of -0.17, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylpiperazin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 107990484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).