2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride

C20H24ClN5O — CID 45265049

IUPAC2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
SMILESCN(CC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C20H23N5O.ClH/c1-23(18-7-3-2-4-8-18)16-20(26)25-12-10-24(11-13-25)19(14-21)17-6-5-9-22-15-17;/h2-9,15,19H,10-13,16H2,1H3;1H
InChIKeyWQOICAIMOAVYBX-UHFFFAOYSA-N
MW385.90 g/mol
LogP2.35
Rot. Bonds5

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

2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride (PubChem CID 45265049) has the molecular formula C20H24ClN5O and a molecular weight of 385.90 g/mol. Its IUPAC name is 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
PubChem CID45265049
Molecular FormulaC20H24ClN5O
Molecular Weight385.90 g/mol
Exact Mass385.17
IUPAC Name2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
SMILESCN(CC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C20H23N5O.ClH/c1-23(18-7-3-2-4-8-18)16-20(26)25-12-10-24(11-13-25)19(14-21)17-6-5-9-22-15-17;/h2-9,15,19H,10-13,16H2,1H3;1H
InChIKeyWQOICAIMOAVYBX-UHFFFAOYSA-N
XLogP2.35
TPSA63.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.90
LogP ≤ 52.35
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-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The IUPAC name of 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride (CID 45265049) is 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride.
What is the SMILES notation for 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The canonical SMILES for 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride is CN(CC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl.
What is the InChIKey of 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The InChIKey is WQOICAIMOAVYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.ClH/c1-23(18-7-3-2-4-8-18)16-20(26)25-12-10-24(11-13-25)19(14-21)17-6-5-9-22-15-17;/h2-9,15,19H,10-13,16H2,1H3;1H.
What are the key properties of 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride has a molecular weight of 385.90 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(N-methylanilino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride is sourced from PubChem (CID 45265049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).