2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one

C11H19N3O — CID 60962945

IUPAC2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
SMILESC#CCN1CCN(C(=O)C(N)CC)CC1
InChIInChI=1S/C11H19N3O/c1-3-5-13-6-8-14(9-7-13)11(15)10(12)4-2/h1,10H,4-9,12H2,2H3
InChIKeyWQBLSSVGVOKMPT-UHFFFAOYSA-N
MW209.29 g/mol
LogP-0.50
Rot. Bonds3

About 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one

2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one (PubChem CID 60962945) has the molecular formula C11H19N3O and a molecular weight of 209.29 g/mol. Its IUPAC name is 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
PubChem CID60962945
Molecular FormulaC11H19N3O
Molecular Weight209.29 g/mol
Exact Mass209.15
IUPAC Name2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
SMILESC#CCN1CCN(C(=O)C(N)CC)CC1
InChIInChI=1S/C11H19N3O/c1-3-5-13-6-8-14(9-7-13)11(15)10(12)4-2/h1,10H,4-9,12H2,2H3
InChIKeyWQBLSSVGVOKMPT-UHFFFAOYSA-N
XLogP-0.50
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-oxo-5-(4-prop-2-ynylpiperazin-1-yl)pentanoic acid
CID 64889510
(2R)-2-amino-3,3-dimethyl-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one
CID 113353381
1-(4-acetylpiperazin-1-yl)-2-aminobutan-1-one
CID 60893476
2-[4-(2-aminobutanoyl)piperazin-1-yl]-N-methylacetamide
CID 54869276
(2S)-2-amino-3-(4-hydroxyphenyl)-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 61162867
ethane;propyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 143179538
3-amino-2-methoxy-1-(4-prop-2-ynylpiperazin-1-yl)propan-1-one
CID 106112176
methyl 2-[4-(2-aminobutanoyl)piperazin-1-yl]acetate
CID 54874509
(2S)-2-amino-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119838358
2-methylpropyl 4-prop-2-ynylpiperazine-1-carboxylate
CID 58860505
(2S)-2-amino-1-thiomorpholin-4-ylbutan-1-one
CID 79025535
1-[4-[(2S)-2-aminobutanoyl]piperazin-1-yl]-3-methylbutan-1-one
CID 79024097

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
The IUPAC name of 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one (CID 60962945) is 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one is C#CCN1CCN(C(=O)C(N)CC)CC1.
What is the InChIKey of 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
The InChIKey is WQBLSSVGVOKMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O/c1-3-5-13-6-8-14(9-7-13)11(15)10(12)4-2/h1,10H,4-9,12H2,2H3.
What are the key properties of 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one?
2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one has a molecular weight of 209.29 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(4-prop-2-ynylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 60962945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).