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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4850
CID 4850
CID 11210285
CID 11210285
CID 100984
CID 100984
CID 700373
CID 700373
CID 1258161
CID 1258161
CID 53257091
CID 53257091
CID 8069559
CID 8069559
CID 660341
CID 660341
CID 667103
CID 667103
CID 679358
CID 679358
CID 791098
CID 791098
CID 3234282
CID 3234282

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).