1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one

C10H16N2O — CID 130702966

IUPAC1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C10H16N2O/c1-5-10(13)12-6-8(2)11(4)9(3)7-12/h1,8-9H,6-7H2,2-4H3
InChIKeyREMLTZOFZQZHFE-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.17
Rot. Bonds

About 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one

1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one (PubChem CID 130702966) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
PubChem CID130702966
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one
SMILESC#CC(=O)N1CC(C)N(C)C(C)C1
InChIInChI=1S/C10H16N2O/c1-5-10(13)12-6-8(2)11(4)9(3)7-12/h1,8-9H,6-7H2,2-4H3
InChIKeyREMLTZOFZQZHFE-UHFFFAOYSA-N
XLogP0.17
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.17
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-[(3S)-3,4-dimethylpiperazin-1-yl]prop-2-yn-1-one
CID 167089469
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
cyclopropyl-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]methanone
CID 130678865
(3R,5S)-3,4,5-trimethylpiperazine-1-carbonyl chloride
CID 131028451
2-amino-1-(3,4,5-trimethylpiperazin-1-yl)pent-4-yn-1-one
CID 114536814
2-hydroxy-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)propan-1-one
CID 103430580
1-(4-methylpiperidin-1-yl)prop-2-yn-1-one
CID 126997659
1-(4-prop-2-ynoylpiperazin-1-yl)prop-2-yn-1-one
CID 45115788
(2R)-2-[(3,4,5-trimethylpiperazine-1-carbonyl)amino]propanoic acid
CID 104937472
cis-(1S,3R)-3-(3,4,5-trimethylpiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 114093101
(E)-1-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]but-2-en-1-one
CID 131235815
3-amino-2-methyl-1-(3,4,5-trimethylpiperazin-1-yl)butan-1-one
CID 114536652

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one?
The IUPAC name of 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one (CID 130702966) is 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one is C#CC(=O)N1CC(C)N(C)C(C)C1.
What is the InChIKey of 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one?
The InChIKey is REMLTZOFZQZHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-5-10(13)12-6-8(2)11(4)9(3)7-12/h1,8-9H,6-7H2,2-4H3.
What are the key properties of 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one?
1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5-trimethylpiperazin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 130702966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).