1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone

C16H19N3O2 — CID 78915493

IUPAC1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H19N3O2/c1-2-8-17-13-15(20)18-9-11-19(12-10-18)16(21)14-6-4-3-5-7-14/h1,3-7,17H,8-13H2
InChIKeyGZNDNNAPBLQHIQ-UHFFFAOYSA-N
MW285.35 g/mol
LogP0.19
Rot. Bonds4

About 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone

1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 78915493) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID78915493
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C16H19N3O2/c1-2-8-17-13-15(20)18-9-11-19(12-10-18)16(21)14-6-4-3-5-7-14/h1,3-7,17H,8-13H2
InChIKeyGZNDNNAPBLQHIQ-UHFFFAOYSA-N
XLogP0.19
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 2560876
1-(4-phenoxypiperidin-1-yl)-2-(prop-2-ynylamino)ethanone
CID 79287472
1-[4-(2-methoxyacetyl)piperazin-1-yl]-2-(prop-2-ynylamino)ethanone
CID 79286675
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-phenylbenzamide
CID 25166103
N-[4-(4-benzoylpiperazin-1-yl)-4-oxobutan-2-yl]benzamide
CID 78804572
N-[2-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 108543980
3-amino-1-(4-benzoylpiperazin-1-yl)-3-methylbutan-1-one
CID 64678812
1-(4-benzoylpiperazin-1-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 110802073
4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid
CID 79272527
1-(4-benzoyl-1,4-diazepan-1-yl)ethanone
CID 44603157
N-[2-(4-benzoylpiperazin-1-yl)-2-oxoethyl]-4-butoxybenzamide
CID 46653980
methyl formate;phenyl(pyrrolidin-1-yl)methanone
CID 145150279

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone (CID 78915493) is 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)N1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is GZNDNNAPBLQHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-8-17-13-15(20)18-9-11-19(12-10-18)16(21)14-6-4-3-5-7-14/h1,3-7,17H,8-13H2.
What are the key properties of 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone?
1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 285.35 g/mol, XLogP of 0.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzoylpiperazin-1-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 78915493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).