6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C21H24N4O — CID 139532134

IUPAC6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3
InChIKeyKJRSRHAWEMYUSP-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.97
Rot. Bonds4

About 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile

6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 139532134) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID139532134
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3
InChIKeyKJRSRHAWEMYUSP-UHFFFAOYSA-N
XLogP2.97
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 139532134) is 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1.
What is the InChIKey of 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is KJRSRHAWEMYUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O/c1-16(2)19-6-3-17(4-7-19)13-21(26)25-11-9-24(10-12-25)20-8-5-18(14-22)15-23-20/h3-8,15-16H,9-13H2,1-2H3.
What are the key properties of 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-propan-2-ylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 139532134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).