6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile

C22H26N4O — CID 139532004

IUPAC6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C22H26N4O/c1-22(2,3)19-7-4-17(5-8-19)14-21(27)26-12-10-25(11-13-26)20-9-6-18(15-23)16-24-20/h4-9,16H,10-14H2,1-3H3
InChIKeyIJBRFFMMIQNWEV-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.14
Rot. Bonds3

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

6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 139532004) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
PubChem CID139532004
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile
SMILESCC(C)(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIInChI=1S/C22H26N4O/c1-22(2,3)19-7-4-17(5-8-19)14-21(27)26-12-10-25(11-13-26)20-9-6-18(15-23)16-24-20/h4-9,16H,10-14H2,1-3H3
InChIKeyIJBRFFMMIQNWEV-UHFFFAOYSA-N
XLogP3.14
TPSA60.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.14
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-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile (CID 139532004) is 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile is CC(C)(C)c1ccc(CC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1.
What is the InChIKey of 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is IJBRFFMMIQNWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c1-22(2,3)19-7-4-17(5-8-19)14-21(27)26-12-10-25(11-13-26)20-9-6-18(15-23)16-24-20/h4-9,16H,10-14H2,1-3H3.
What are the key properties of 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile?
6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 362.48 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(4-tert-butylphenyl)acetyl]piperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 139532004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).