2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile

C16H23N3O2 — CID 65153428

IUPAC2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2c(C)oc(C)c2C)CC1
InChIInChI=1S/C16H23N3O2/c1-5-14(10-17)18-6-8-19(9-7-18)16(20)15-11(2)12(3)21-13(15)4/h14H,5-9H2,1-4H3
InChIKeyAOAFAJQOMCFIPO-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.26
Rot. Bonds3

About 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile

2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile (PubChem CID 65153428) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile
PubChem CID65153428
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile
SMILESCCC(C#N)N1CCN(C(=O)c2c(C)oc(C)c2C)CC1
InChIInChI=1S/C16H23N3O2/c1-5-14(10-17)18-6-8-19(9-7-18)16(20)15-11(2)12(3)21-13(15)4/h14H,5-9H2,1-4H3
InChIKeyAOAFAJQOMCFIPO-UHFFFAOYSA-N
XLogP2.26
TPSA60.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]butanenitrile
CID 63337858
2-[4-(5-chlorofuran-2-carbonyl)piperazin-1-yl]butanenitrile
CID 106684825
2-(4-benzoylpiperazin-1-yl)butanenitrile
CID 63337423
2-[4-(2-bromo-6-fluorobenzoyl)piperazin-1-yl]butanenitrile
CID 114559213
2-[4-(2,5-dibromobenzoyl)piperazin-1-yl]butanenitrile
CID 114369478
2-[4-(2-hydroxy-3-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337733
2-[4-(2-methylcyclopropanecarbonyl)piperazin-1-yl]butanenitrile
CID 63337639
[4-(2-aminoethyl)piperazin-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65151721
2-[4-(3-methylpyridine-2-carbonyl)piperazin-1-yl]butanenitrile
CID 63337428
2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]butanenitrile
CID 63337775
(4-methyl-1,4-diazepan-1-yl)-(2,4,5-trimethylfuran-3-yl)methanone
CID 78819111
[4-(2-chloroethyl)-1,4-diazepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 65152062

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile?
The IUPAC name of 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile (CID 65153428) is 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile.
What is the SMILES notation for 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile?
The canonical SMILES for 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile is CCC(C#N)N1CCN(C(=O)c2c(C)oc(C)c2C)CC1.
What is the InChIKey of 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile?
The InChIKey is AOAFAJQOMCFIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-5-14(10-17)18-6-8-19(9-7-18)16(20)15-11(2)12(3)21-13(15)4/h14H,5-9H2,1-4H3.
What are the key properties of 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile?
2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile has a molecular weight of 289.38 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4,5-trimethylfuran-3-carbonyl)piperazin-1-yl]butanenitrile is sourced from PubChem (CID 65153428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).