2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile

C26H27N5O — CID 10002537

IUPAC2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O/c27-18-25(23-10-7-13-28-19-23)29-14-16-30(17-15-29)26(32)21-31(24-11-5-2-6-12-24)20-22-8-3-1-4-9-22/h1-13,19,25H,14-17,20-21H2
InChIKeyYKMHEHAOJMCWKJ-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.50
Rot. Bonds7

About 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile

2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile (PubChem CID 10002537) has the molecular formula C26H27N5O and a molecular weight of 425.54 g/mol. Its IUPAC name is 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile.

Molecular Properties

Compound Name2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
PubChem CID10002537
Molecular FormulaC26H27N5O
Molecular Weight425.54 g/mol
Exact Mass425.22
IUPAC Name2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile
SMILESN#CC(c1cccnc1)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C26H27N5O/c27-18-25(23-10-7-13-28-19-23)29-14-16-30(17-15-29)26(32)21-31(24-11-5-2-6-12-24)20-22-8-3-1-4-9-22/h1-13,19,25H,14-17,20-21H2
InChIKeyYKMHEHAOJMCWKJ-UHFFFAOYSA-N
XLogP3.50
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The IUPAC name of 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile (CID 10002537) is 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile.
What is the SMILES notation for 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The canonical SMILES for 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile is N#CC(c1cccnc1)N1CCN(C(=O)CN(Cc2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
The InChIKey is YKMHEHAOJMCWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O/c27-18-25(23-10-7-13-28-19-23)29-14-16-30(17-15-29)26(32)21-31(24-11-5-2-6-12-24)20-22-8-3-1-4-9-22/h1-13,19,25H,14-17,20-21H2.
What are the key properties of 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile?
2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile has a molecular weight of 425.54 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(N-benzylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile is sourced from PubChem (CID 10002537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).