1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone

C15H18N2O — CID 90044869

IUPAC1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone
SMILESCC#C[C@H]1CNCCN1c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H18N2O/c1-3-4-15-11-16-9-10-17(15)14-7-5-13(6-8-14)12(2)18/h5-8,15-16H,9-11H2,1-2H3/t15-/m0/s1
InChIKeyJNBCCSBVGPZTEO-HNNXBMFYSA-N
MW242.32 g/mol
LogP1.69
Rot. Bonds2

About 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone

1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone (PubChem CID 90044869) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone
PubChem CID90044869
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone
SMILESCC#C[C@H]1CNCCN1c1ccc(C(C)=O)cc1
InChIInChI=1S/C15H18N2O/c1-3-4-15-11-16-9-10-17(15)14-7-5-13(6-8-14)12(2)18/h5-8,15-16H,9-11H2,1-2H3/t15-/m0/s1
InChIKeyJNBCCSBVGPZTEO-HNNXBMFYSA-N
XLogP1.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.69
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

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CID 4913
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Shellfish, unspecified
CID 584435
1-[3-Fluoro-4-(piperidin-1-yl)phenyl]ethan-1-one
CID 775592
4-(4-Methylpiperazin-1-yl)benzaldehyde
CID 736533
4-Dimethylaminoacetophenone
CID 75037
N-(4-acetylphenyl)-2-(pyrrolidin-1-yl)acetamide
CID 930524
4-(4-Methyl-1-piperazinyl)acetophenone
CID 33551
Propiophenone, 3-(4-phenyl-1-piperazinyl)-
CID 213313

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone (CID 90044869) is 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone is CC#C[C@H]1CNCCN1c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone?
The InChIKey is JNBCCSBVGPZTEO-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-3-4-15-11-16-9-10-17(15)14-7-5-13(6-8-14)12(2)18/h5-8,15-16H,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone?
1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone has a molecular weight of 242.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-prop-1-ynylpiperazin-1-yl]phenyl]ethanone is sourced from PubChem (CID 90044869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).