2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

C20H22N4O2 — CID 660321

IUPAC2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H22N4O2/c1-14-9-15(2)22-20(17(14)11-21)24-7-5-23(6-8-24)12-16-3-4-18-19(10-16)26-13-25-18/h3-4,9-10H,5-8,12-13H2,1-2H3
InChIKeyFLCZVUDBLOJHPA-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.62
Rot. Bonds3

About 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile

2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 660321) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
PubChem CID660321
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC Name2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile
SMILESCc1cc(C)c(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1
InChIInChI=1S/C20H22N4O2/c1-14-9-15(2)22-20(17(14)11-21)24-7-5-23(6-8-24)12-16-3-4-18-19(10-16)26-13-25-18/h3-4,9-10H,5-8,12-13H2,1-2H3
InChIKeyFLCZVUDBLOJHPA-UHFFFAOYSA-N
XLogP2.62
TPSA61.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile (CID 660321) is 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is Cc1cc(C)c(C#N)c(N2CCN(Cc3ccc4c(c3)OCO4)CC2)n1.
What is the InChIKey of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is FLCZVUDBLOJHPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-14-9-15(2)22-20(17(14)11-21)24-7-5-23(6-8-24)12-16-3-4-18-19(10-16)26-13-25-18/h3-4,9-10H,5-8,12-13H2,1-2H3.
What are the key properties of 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile?
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 350.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 660321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).