6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride

C13H19Cl2N3O2 — CID 22326733

IUPAC6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
SMILESCl.Cl.O=C1COc2ccc(CN3CCNCC3)cc2N1
InChIInChI=1S/C13H17N3O2.2ClH/c17-13-9-18-12-2-1-10(7-11(12)15-13)8-16-5-3-14-4-6-16;;/h1-2,7,14H,3-6,8-9H2,(H,15,17);2*1H
InChIKeyZNEMNNZXKVSDLA-UHFFFAOYSA-N
MW320.22 g/mol
LogP1.27
Rot. Bonds2

About 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride

6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride (PubChem CID 22326733) has the molecular formula C13H19Cl2N3O2 and a molecular weight of 320.22 g/mol. Its IUPAC name is 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride.

Molecular Properties

Compound Name6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
PubChem CID22326733
Molecular FormulaC13H19Cl2N3O2
Molecular Weight320.22 g/mol
Exact Mass319.09
IUPAC Name6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
SMILESCl.Cl.O=C1COc2ccc(CN3CCNCC3)cc2N1
InChIInChI=1S/C13H17N3O2.2ClH/c17-13-9-18-12-2-1-10(7-11(12)15-13)8-16-5-3-14-4-6-16;;/h1-2,7,14H,3-6,8-9H2,(H,15,17);2*1H
InChIKeyZNEMNNZXKVSDLA-UHFFFAOYSA-N
XLogP1.27
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.22
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]piperazine-1-carboxylic acid
CID 66716813
6-[[4-(2-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 21263905
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 22326731
7-(2,7-diazaspiro[3.5]nonan-7-ylmethyl)-4H-1,4-benzoxazin-3-one
CID 168924982
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[[4-(4-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 66717068
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
6-(2,2-dimethylpropyl)-4H-1,4-benzoxazin-3-one
CID 59743795
1-(4H-1,3-benzodioxin-6-ylmethyl)piperazine
CID 57288716
6-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-4H-1,4-benzoxazin-3-one
CID 167946137
6-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]-4H-1,4-benzoxazin-3-one
CID 58896923

Frequently Asked Questions

What is the IUPAC name of 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride?
The IUPAC name of 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride (CID 22326733) is 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride.
What is the SMILES notation for 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride?
The canonical SMILES for 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride is Cl.Cl.O=C1COc2ccc(CN3CCNCC3)cc2N1.
What is the InChIKey of 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride?
The InChIKey is ZNEMNNZXKVSDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2.2ClH/c17-13-9-18-12-2-1-10(7-11(12)15-13)8-16-5-3-14-4-6-16;;/h1-2,7,14H,3-6,8-9H2,(H,15,17);2*1H.
What are the key properties of 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride?
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride has a molecular weight of 320.22 g/mol, XLogP of 1.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride is sourced from PubChem (CID 22326733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).