3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile

C14H19N3O2 — CID 108921786

IUPAC3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)C=C2CCCC2)CC1
InChIInChI=1S/C14H19N3O2/c15-6-5-13(18)16-7-9-17(10-8-16)14(19)11-12-3-1-2-4-12/h11H,1-5,7-10H2
InChIKeyVTBWEAJJYXFOIJ-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.07
Rot. Bonds2

About 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile

3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile (PubChem CID 108921786) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile
PubChem CID108921786
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile
SMILESN#CCC(=O)N1CCN(C(=O)C=C2CCCC2)CC1
InChIInChI=1S/C14H19N3O2/c15-6-5-13(18)16-7-9-17(10-8-16)14(19)11-12-3-1-2-4-12/h11H,1-5,7-10H2
InChIKeyVTBWEAJJYXFOIJ-UHFFFAOYSA-N
XLogP1.07
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-acetylpiperazin-1-yl)-3-oxopropanenitrile
CID 24696391
ethane;3-(4-methylpiperazin-1-yl)-3-oxopropanenitrile
CID 144539279
3-[4-[(E)-3-(2-fluorophenyl)prop-2-enoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921828
ethane;3-(4-ethylpiperazin-1-yl)-3-oxopropanenitrile
CID 144865507
1-(4-aminopiperidin-1-yl)-2-cyclobutylideneethanone
CID 130663738
3-(2-azaspiro[4.4]nonan-2-yl)-3-oxopropanenitrile
CID 130168272
3-(4,5-dichloro-3,6-dihydro-2H-pyridin-1-yl)-3-oxopropanenitrile
CID 130621861
3-[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543314
2-cyano-N-[2-[(2-cyclohexylideneacetyl)amino]ethyl]acetamide
CID 108921914
3-[4-(4-chlorophenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4692412
3-oxo-3-(3-oxopiperazin-1-yl)propanenitrile
CID 24700108
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile (CID 108921786) is 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile is N#CCC(=O)N1CCN(C(=O)C=C2CCCC2)CC1.
What is the InChIKey of 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile?
The InChIKey is VTBWEAJJYXFOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-6-5-13(18)16-7-9-17(10-8-16)14(19)11-12-3-1-2-4-12/h11H,1-5,7-10H2.
What are the key properties of 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile?
3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile has a molecular weight of 261.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopentylideneacetyl)piperazin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108921786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).