1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one

C9H14N2O — CID 167089469

IUPAC1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C9H14N2O/c1-4-9(12)11-6-5-10(3)8(2)7-11/h1,8H,5-7H2,2-3H3/t8-/m0/s1
InChIKeyBYFICNQWUBLBQC-QMMMGPOBSA-N
MW166.22 g/mol
LogP-0.22
Rot. Bonds

About 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one

1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one (PubChem CID 167089469) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one
PubChem CID167089469
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one
SMILESC#CC(=O)N1CCN(C)[C@@H](C)C1
InChIInChI=1S/C9H14N2O/c1-4-9(12)11-6-5-10(3)8(2)7-11/h1,8H,5-7H2,2-3H3/t8-/m0/s1
InChIKeyBYFICNQWUBLBQC-QMMMGPOBSA-N
XLogP-0.22
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
CID 130702966
1-(4-prop-2-ynoylpiperazin-1-yl)prop-2-yn-1-one
CID 45115788
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 155332143
4-(3,4-dimethylpiperazine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 63783353
(2R)-2-amino-1-(3,4-dimethylpiperazin-1-yl)propan-1-one
CID 63634392
1-(4-methylpiperidin-1-yl)prop-2-yn-1-one
CID 126997659
3-[(3,4-dimethylpiperazine-1-carbonyl)amino]butanoic acid
CID 63605097
3-amino-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609743
3-chloro-1-(3,4-dimethylpiperazin-1-yl)-2-methylpropan-1-one
CID 63609559
2-amino-1-(3,4-dimethylpiperazin-1-yl)-3-hydroxypropan-1-one
CID 154650946
cis-(1S,2R)-2-(3,4-dimethylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114092330
2-[carboxymethyl-(3,4-dimethylpiperazine-1-carbonyl)amino]acetic acid
CID 63645834

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one (CID 167089469) is 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one is C#CC(=O)N1CCN(C)[C@@H](C)C1.
What is the InChIKey of 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one?
The InChIKey is BYFICNQWUBLBQC-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O/c1-4-9(12)11-6-5-10(3)8(2)7-11/h1,8H,5-7H2,2-3H3/t8-/m0/s1.
What are the key properties of 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one?
1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one has a molecular weight of 166.22 g/mol, XLogP of -0.22, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 167089469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).