2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile

C24H27N3O3 — CID 112800709

IUPAC2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(C(C#N)c4ccccc4)CC3)c2O1
InChIInChI=1S/C24H27N3O3/c1-24(2)15-19-9-6-10-21(23(19)30-24)29-17-22(28)27-13-11-26(12-14-27)20(16-25)18-7-4-3-5-8-18/h3-10,20H,11-15,17H2,1-2H3
InChIKeyJFUQPBDHLXTKLH-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.19
Rot. Bonds5

About 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile

2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile (PubChem CID 112800709) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile
PubChem CID112800709
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile
SMILESCC1(C)Cc2cccc(OCC(=O)N3CCN(C(C#N)c4ccccc4)CC3)c2O1
InChIInChI=1S/C24H27N3O3/c1-24(2)15-19-9-6-10-21(23(19)30-24)29-17-22(28)27-13-11-26(12-14-27)20(16-25)18-7-4-3-5-8-18/h3-10,20H,11-15,17H2,1-2H3
InChIKeyJFUQPBDHLXTKLH-UHFFFAOYSA-N
XLogP3.19
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-(4-benzylpiperazin-4-ium-1-yl)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethanone
CID 8551288
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethanone
CID 4779705
1-[2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55833891
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8551244
[(1S)-1-cyanoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855724
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(triazol-2-yl)piperidin-1-yl]ethanone
CID 121164847
(2-morpholin-4-yl-2-oxoethyl) 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7855749
(3S)-1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperidine-3-carboxylic acid
CID 119174278
2-(3-methoxyphenyl)-2-[4-(2-phenoxyacetyl)piperazin-1-yl]acetonitrile
CID 110349895
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
CID 90533165
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-(7-thiophen-2-yl-1,4-thiazepan-4-yl)ethanone
CID 90632576
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 8551121

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
The IUPAC name of 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile (CID 112800709) is 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile.
What is the SMILES notation for 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
The canonical SMILES for 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile is CC1(C)Cc2cccc(OCC(=O)N3CCN(C(C#N)c4ccccc4)CC3)c2O1.
What is the InChIKey of 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
The InChIKey is JFUQPBDHLXTKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-24(2)15-19-9-6-10-21(23(19)30-24)29-17-22(28)27-13-11-26(12-14-27)20(16-25)18-7-4-3-5-8-18/h3-10,20H,11-15,17H2,1-2H3.
What are the key properties of 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile?
2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile has a molecular weight of 405.50 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetyl]piperazin-1-yl]-2-phenylacetonitrile is sourced from PubChem (CID 112800709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).