2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone

C17H20N4O — CID 139036242

IUPAC2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESC#CCCC1(CC(=O)N2CCN(c3ccccc3)CC2)N=N1
InChIInChI=1S/C17H20N4O/c1-2-3-9-17(18-19-17)14-16(22)21-12-10-20(11-13-21)15-7-5-4-6-8-15/h1,4-8H,3,9-14H2
InChIKeyASVRKUBHTQNPBX-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.30
Rot. Bonds5

About 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone

2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone (PubChem CID 139036242) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
PubChem CID139036242
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone
SMILESC#CCCC1(CC(=O)N2CCN(c3ccccc3)CC2)N=N1
InChIInChI=1S/C17H20N4O/c1-2-3-9-17(18-19-17)14-16(22)21-12-10-20(11-13-21)15-7-5-4-6-8-15/h1,4-8H,3,9-14H2
InChIKeyASVRKUBHTQNPBX-UHFFFAOYSA-N
XLogP2.30
TPSA48.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenylpiperazin-1-yl)hex-5-yn-1-one
CID 138529966
2-(1-hydroxycyclopentyl)-1-(4-phenylpiperazin-1-yl)ethanone
CID 111430178
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-(4-phenylpiperazin-1-yl)pentane-1,4-dione
CID 60636215
2-cyclohexyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 806694
2-isocyano-1-(4-phenylpiperazin-1-yl)ethanone
CID 10900412
1-(4-phenylpiperazin-1-yl)-2-quinolin-8-ylethanone
CID 51320584
1-(4-phenyl-1,4-diazepan-1-yl)propan-1-one
CID 110873765
1-(4-methylsulfonylpiperazin-1-yl)-4-(4-phenylpiperazin-1-yl)butane-1,4-dione
CID 29136351
3-methyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873770
1-(4-phenylpiperazin-1-yl)-2-piperidin-1-ylethane-1,2-dione
CID 2200683
3-[1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidin-4-yl]-1,3-dihydroindol-2-one
CID 154773537

Frequently Asked Questions

What is the IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone (CID 139036242) is 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone is C#CCCC1(CC(=O)N2CCN(c3ccccc3)CC2)N=N1.
What is the InChIKey of 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
The InChIKey is ASVRKUBHTQNPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-2-3-9-17(18-19-17)14-16(22)21-12-10-20(11-13-21)15-7-5-4-6-8-15/h1,4-8H,3,9-14H2.
What are the key properties of 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone?
2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone has a molecular weight of 296.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-but-3-ynyldiazirin-3-yl)-1-(4-phenylpiperazin-1-yl)ethanone is sourced from PubChem (CID 139036242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).