2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile

C18H18ClN3O3 — CID 7178486

IUPAC2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile
SMILESN#CCOc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C18H18ClN3O3/c19-14-2-1-3-15(10-14)22-7-5-21(6-8-22)12-16-11-17(23)18(13-25-16)24-9-4-20/h1-3,10-11,13H,5-9,12H2
InChIKeyJIEKNCCFLADADR-UHFFFAOYSA-N
MW359.81 g/mol
LogP2.52
Rot. Bonds5

About 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile

2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile (PubChem CID 7178486) has the molecular formula C18H18ClN3O3 and a molecular weight of 359.81 g/mol. Its IUPAC name is 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile
PubChem CID7178486
Molecular FormulaC18H18ClN3O3
Molecular Weight359.81 g/mol
Exact Mass359.10
IUPAC Name2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile
SMILESN#CCOc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O
InChIInChI=1S/C18H18ClN3O3/c19-14-2-1-3-15(10-14)22-7-5-21(6-8-22)12-16-11-17(23)18(13-25-16)24-9-4-20/h1-3,10-11,13H,5-9,12H2
InChIKeyJIEKNCCFLADADR-UHFFFAOYSA-N
XLogP2.52
TPSA69.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile?
The IUPAC name of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile (CID 7178486) is 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile?
The canonical SMILES for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile is N#CCOc1coc(CN2CCN(c3cccc(Cl)c3)CC2)cc1=O.
What is the InChIKey of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile?
The InChIKey is JIEKNCCFLADADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O3/c19-14-2-1-3-15(10-14)22-7-5-21(6-8-22)12-16-11-17(23)18(13-25-16)24-9-4-20/h1-3,10-11,13H,5-9,12H2.
What are the key properties of 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile?
2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile has a molecular weight of 359.81 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-4-oxopyran-3-yl]oxyacetonitrile is sourced from PubChem (CID 7178486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).