2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride

C20H25Cl2N5O — CID 90665149

IUPAC2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
SMILESCl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNCc2ccccc2)CC1
InChIInChI=1S/C20H23N5O.2ClH/c21-13-19(18-7-4-8-22-15-18)24-9-11-25(12-10-24)20(26)16-23-14-17-5-2-1-3-6-17;;/h1-8,15,19,23H,9-12,14,16H2;2*1H
InChIKeyUUUGVWOOIKMIGQ-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.42
Rot. Bonds6

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

2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride (PubChem CID 90665149) has the molecular formula C20H25Cl2N5O and a molecular weight of 422.36 g/mol. Its IUPAC name is 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride.

Molecular Properties

Compound Name2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
PubChem CID90665149
Molecular FormulaC20H25Cl2N5O
Molecular Weight422.36 g/mol
Exact Mass421.14
IUPAC Name2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride
SMILESCl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNCc2ccccc2)CC1
InChIInChI=1S/C20H23N5O.2ClH/c21-13-19(18-7-4-8-22-15-18)24-9-11-25(12-10-24)20(26)16-23-14-17-5-2-1-3-6-17;;/h1-8,15,19,23H,9-12,14,16H2;2*1H
InChIKeyUUUGVWOOIKMIGQ-UHFFFAOYSA-N
XLogP2.42
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
The IUPAC name of 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride (CID 90665149) is 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride.
What is the SMILES notation for 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
The canonical SMILES for 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride is Cl.Cl.N#CC(c1cccnc1)N1CCN(C(=O)CNCc2ccccc2)CC1.
What is the InChIKey of 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
The InChIKey is UUUGVWOOIKMIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O.2ClH/c21-13-19(18-7-4-8-22-15-18)24-9-11-25(12-10-24)20(26)16-23-14-17-5-2-1-3-6-17;;/h1-8,15,19,23H,9-12,14,16H2;2*1H.
What are the key properties of 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride?
2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride has a molecular weight of 422.36 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzylamino)acetyl]piperazin-1-yl]-2-pyridin-3-ylacetonitrile;dihydrochloride is sourced from PubChem (CID 90665149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).