1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride

C9H19Cl2N3O — CID 68775862

IUPAC1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN(C2CNC2)CC1.Cl.Cl
InChIInChI=1S/C9H17N3O.2ClH/c1-8(13)11-2-4-12(5-3-11)9-6-10-7-9;;/h9-10H,2-7H2,1H3;2*1H
InChIKeyTXCRMAIIQCCZBH-UHFFFAOYSA-N
MW256.18 g/mol
LogP-0.03
Rot. Bonds1

About 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride

1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 68775862) has the molecular formula C9H19Cl2N3O and a molecular weight of 256.18 g/mol. Its IUPAC name is 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID68775862
Molecular FormulaC9H19Cl2N3O
Molecular Weight256.18 g/mol
Exact Mass255.09
IUPAC Name1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCC(=O)N1CCN(C2CNC2)CC1.Cl.Cl
InChIInChI=1S/C9H17N3O.2ClH/c1-8(13)11-2-4-12(5-3-11)9-6-10-7-9;;/h9-10H,2-7H2,1H3;2*1H
InChIKeyTXCRMAIIQCCZBH-UHFFFAOYSA-N
XLogP-0.03
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.18
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride (CID 68775862) is 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride is CC(=O)N1CCN(C2CNC2)CC1.Cl.Cl.
What is the InChIKey of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is TXCRMAIIQCCZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3O.2ClH/c1-8(13)11-2-4-12(5-3-11)9-6-10-7-9;;/h9-10H,2-7H2,1H3;2*1H.
What are the key properties of 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride?
1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 256.18 g/mol, XLogP of -0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-3-yl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 68775862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).