2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile

C21H28N4 — CID 118548995

IUPAC2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCC1=CNCC(c2cccc(CN3CCN(C(C)(C)C#N)CC3)c2)=C1
InChIInChI=1S/C21H28N4/c1-17-11-20(14-23-13-17)19-6-4-5-18(12-19)15-24-7-9-25(10-8-24)21(2,3)16-22/h4-6,11-13,23H,7-10,14-15H2,1-3H3
InChIKeyOJQHZOVLGSZINV-UHFFFAOYSA-N
MW336.48 g/mol
LogP3.00
Rot. Bonds4

About 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile

2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile (PubChem CID 118548995) has the molecular formula C21H28N4 and a molecular weight of 336.48 g/mol. Its IUPAC name is 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile
PubChem CID118548995
Molecular FormulaC21H28N4
Molecular Weight336.48 g/mol
Exact Mass336.23
IUPAC Name2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile
SMILESCC1=CNCC(c2cccc(CN3CCN(C(C)(C)C#N)CC3)c2)=C1
InChIInChI=1S/C21H28N4/c1-17-11-20(14-23-13-17)19-6-4-5-18(12-19)15-24-7-9-25(10-8-24)21(2,3)16-22/h4-6,11-13,23H,7-10,14-15H2,1-3H3
InChIKeyOJQHZOVLGSZINV-UHFFFAOYSA-N
XLogP3.00
TPSA42.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile (CID 118548995) is 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile is CC1=CNCC(c2cccc(CN3CCN(C(C)(C)C#N)CC3)c2)=C1.
What is the InChIKey of 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
The InChIKey is OJQHZOVLGSZINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4/c1-17-11-20(14-23-13-17)19-6-4-5-18(12-19)15-24-7-9-25(10-8-24)21(2,3)16-22/h4-6,11-13,23H,7-10,14-15H2,1-3H3.
What are the key properties of 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile?
2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile has a molecular weight of 336.48 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[[3-(5-methyl-1,2-dihydropyridin-3-yl)phenyl]methyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 118548995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).