4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile

C20H21N3O3 — CID 133456802

IUPAC4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2cc(C)oc2C)CC1
InChIInChI=1S/C20H21N3O3/c1-13-10-18(15(3)26-13)20(25)23-8-6-22(7-9-23)19-11-16(12-21)4-5-17(19)14(2)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyAESUSFYWBQYOCJ-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.93
Rot. Bonds3

About 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile

4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile (PubChem CID 133456802) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
PubChem CID133456802
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2cc(C)oc2C)CC1
InChIInChI=1S/C20H21N3O3/c1-13-10-18(15(3)26-13)20(25)23-8-6-22(7-9-23)19-11-16(12-21)4-5-17(19)14(2)24/h4-5,10-11H,6-9H2,1-3H3
InChIKeyAESUSFYWBQYOCJ-UHFFFAOYSA-N
XLogP2.93
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-3-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]benzonitrile
CID 133456096
(2,5-dimethylfuran-3-yl)-[4-(2-hydroxyphenyl)piperazin-1-yl]methanone
CID 24981685
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
4-acetyl-3-[4-(4-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 133458447
1-[4-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]phenyl]ethanone
CID 25332880
4-acetyl-3-[4-(5-nitrothiophene-2-carbonyl)piperazin-1-yl]benzonitrile
CID 133456127
4-acetyl-3-(3,4-dihydroxypyrrolidin-1-yl)benzonitrile
CID 106669906
4-acetyl-3-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]benzonitrile
CID 133466185
4-acetyl-3-[4-(2-methylphenyl)piperidin-1-yl]benzonitrile
CID 133457813
4-cyano-2-pyrrolidin-1-ylbenzoic acid
CID 68804373
(3,5-dimethoxyphenyl)-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32824162
4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
CID 133457654

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile (CID 133456802) is 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile is CC(=O)c1ccc(C#N)cc1N1CCN(C(=O)c2cc(C)oc2C)CC1.
What is the InChIKey of 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile?
The InChIKey is AESUSFYWBQYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-13-10-18(15(3)26-13)20(25)23-8-6-22(7-9-23)19-11-16(12-21)4-5-17(19)14(2)24/h4-5,10-11H,6-9H2,1-3H3.
What are the key properties of 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile?
4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile has a molecular weight of 351.41 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-3-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 133456802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).