4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

C18H21N3O2 — CID 47079281

IUPAC4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESC#CCCN1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H21N3O2/c1-3-4-9-20-10-12-21(13-11-20)18(22)15(2)23-17-7-5-16(14-19)6-8-17/h1,5-8,15H,4,9-13H2,2H3
InChIKeyZBUSGSZLEQGLGO-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.49
Rot. Bonds5

About 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile

4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (PubChem CID 47079281) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
PubChem CID47079281
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Name4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
SMILESC#CCCN1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1
InChIInChI=1S/C18H21N3O2/c1-3-4-9-20-10-12-21(13-11-20)18(22)15(2)23-17-7-5-16(14-19)6-8-17/h1,5-8,15H,4,9-13H2,2H3
InChIKeyZBUSGSZLEQGLGO-UHFFFAOYSA-N
XLogP1.49
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.49
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

2-[4-[(2S)-2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-methylacetamide
CID 94868085
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
4-[4-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 41310830
4-[1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 134020958
2-[4-[2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55451821
ethyl 1-[2-(4-cyanophenoxy)propanoyl]piperidine-4-carboxylate
CID 47005116
2-[4-[2-(4-cyanophenoxy)propanoyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 46655001
4-[1-[4-(azepane-1-carbonyl)piperidin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 46483655
4-[(2S)-1-[4-[(3R)-1,1-dioxothiolane-3-carbonyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 35623501
4-[(2S)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924756
4-[(2R)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 8924760
4-[1-(2-methylmorpholin-4-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 51293115

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The IUPAC name of 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile (CID 47079281) is 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is C#CCCN1CCN(C(=O)C(C)Oc2ccc(C#N)cc2)CC1.
What is the InChIKey of 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
The InChIKey is ZBUSGSZLEQGLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-4-9-20-10-12-21(13-11-20)18(22)15(2)23-17-7-5-16(14-19)6-8-17/h1,5-8,15H,4,9-13H2,2H3.
What are the key properties of 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile?
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile has a molecular weight of 311.39 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 47079281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).