3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride

C16H19Cl2N3O — CID 119057209

IUPAC3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride
SMILESCl.Cl.O=C1NCCNC1Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C16H17N3O.2ClH/c20-16-15(18-8-9-19-16)10-12-3-5-13(6-4-12)14-2-1-7-17-11-14;;/h1-7,11,15,18H,8-10H2,(H,19,20);2*1H
InChIKeyTYHDXOREJFBANT-UHFFFAOYSA-N
MW340.25 g/mol
LogP2.22
Rot. Bonds3

About 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride

3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride (PubChem CID 119057209) has the molecular formula C16H19Cl2N3O and a molecular weight of 340.25 g/mol. Its IUPAC name is 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride.

Molecular Properties

Compound Name3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride
PubChem CID119057209
Molecular FormulaC16H19Cl2N3O
Molecular Weight340.25 g/mol
Exact Mass339.09
IUPAC Name3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride
SMILESCl.Cl.O=C1NCCNC1Cc1ccc(-c2cccnc2)cc1
InChIInChI=1S/C16H17N3O.2ClH/c20-16-15(18-8-9-19-16)10-12-3-5-13(6-4-12)14-2-1-7-17-11-14;;/h1-7,11,15,18H,8-10H2,(H,19,20);2*1H
InChIKeyTYHDXOREJFBANT-UHFFFAOYSA-N
XLogP2.22
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride?
The IUPAC name of 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride (CID 119057209) is 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride.
What is the SMILES notation for 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride?
The canonical SMILES for 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride is Cl.Cl.O=C1NCCNC1Cc1ccc(-c2cccnc2)cc1.
What is the InChIKey of 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride?
The InChIKey is TYHDXOREJFBANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O.2ClH/c20-16-15(18-8-9-19-16)10-12-3-5-13(6-4-12)14-2-1-7-17-11-14;;/h1-7,11,15,18H,8-10H2,(H,19,20);2*1H.
What are the key properties of 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride?
3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride has a molecular weight of 340.25 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-pyridin-3-ylphenyl)methyl]piperazin-2-one;dihydrochloride is sourced from PubChem (CID 119057209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).