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

C21H26ClN5O — CID 45262015

IUPAC2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
SMILESCC(NCC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-17(18-6-3-2-4-7-18)24-16-21(27)26-12-10-25(11-13-26)20(14-22)19-8-5-9-23-15-19;/h2-9,15,17,20,24H,10-13,16H2,1H3;1H
InChIKeyGRPBQCXWXZCPQH-UHFFFAOYSA-N
MW399.93 g/mol
LogP2.56
Rot. Bonds6

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

2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride (PubChem CID 45262015) has the molecular formula C21H26ClN5O and a molecular weight of 399.93 g/mol. Its IUPAC name is 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride.

Molecular Properties

Compound Name2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
PubChem CID45262015
Molecular FormulaC21H26ClN5O
Molecular Weight399.93 g/mol
Exact Mass399.18
IUPAC Name2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride
SMILESCC(NCC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H25N5O.ClH/c1-17(18-6-3-2-4-7-18)24-16-21(27)26-12-10-25(11-13-26)20(14-22)19-8-5-9-23-15-19;/h2-9,15,17,20,24H,10-13,16H2,1H3;1H
InChIKeyGRPBQCXWXZCPQH-UHFFFAOYSA-N
XLogP2.56
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The IUPAC name of 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride (CID 45262015) is 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride.
What is the SMILES notation for 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The canonical SMILES for 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride is CC(NCC(=O)N1CCN(C(C#N)c2cccnc2)CC1)c1ccccc1.Cl.
What is the InChIKey of 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
The InChIKey is GRPBQCXWXZCPQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.ClH/c1-17(18-6-3-2-4-7-18)24-16-21(27)26-12-10-25(11-13-26)20(14-22)19-8-5-9-23-15-19;/h2-9,15,17,20,24H,10-13,16H2,1H3;1H.
What are the key properties of 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride?
2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride has a molecular weight of 399.93 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1-phenylethylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;hydrochloride is sourced from PubChem (CID 45262015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).