ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one

C16H34N2O2 — CID 171083684

IUPACethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC.CC.CCC(=O)N1CCN(CC2(CO)CC2)CC1
InChIInChI=1S/C12H22N2O2.2C2H6/c1-2-11(16)14-7-5-13(6-8-14)9-12(10-15)3-4-12;2*1-2/h15H,2-10H2,1H3;2*1-2H3
InChIKeyANCLHRIYLOBZGO-UHFFFAOYSA-N
MW286.46 g/mol
LogP2.37
Rot. Bonds4

About ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one

ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one (PubChem CID 171083684) has the molecular formula C16H34N2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Nameethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one
PubChem CID171083684
Molecular FormulaC16H34N2O2
Molecular Weight286.46 g/mol
Exact Mass286.26
IUPAC Nameethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC.CC.CCC(=O)N1CCN(CC2(CO)CC2)CC1
InChIInChI=1S/C12H22N2O2.2C2H6/c1-2-11(16)14-7-5-13(6-8-14)9-12(10-15)3-4-12;2*1-2/h15H,2-10H2,1H3;2*1-2H3
InChIKeyANCLHRIYLOBZGO-UHFFFAOYSA-N
XLogP2.37
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-(3-Hydroxypropyl)piperazin-1-yl)-2,2-dimethylpropan-1-one
CID 60499068
1-[4-[[(1R)-2,2-difluoro-1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]ethanone
CID 172588202
[1-(Hydroxymethyl)cyclopropyl]-(4-methylpiperazin-1-yl)methanone
CID 117564295
1-[4-[1-(Hydroxymethyl)cyclopropanecarbonyl]piperazin-1-yl]ethanone
CID 117564298
(2R)-1-[4-(3-hydroxypropyl)piperazin-1-yl]-2-methylbutan-1-one
CID 117849372
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-N-methylpropanamide
CID 117997159
[1-(Hydroxymethyl)cyclopropyl]-(4-propan-2-ylpiperazin-1-yl)methanone
CID 135165732
1-[4-(3-Hydroxypropyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 140912320
[4-(2-Hydroxyethyl)piperazin-1-yl]-(1-methylcyclopropyl)methanone
CID 143121346
4-[[1-(Hydroxymethyl)cyclopropyl]methyl]piperazine-1-carboxylic acid
CID 153663138
1-[4-(3-Hydroxypropyl)piperazin-1-yl]-4-(3-methylbutoxy)butan-1-one
CID 156819923
Ethane;1-[4-[[1-(methoxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one
CID 169228836

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one?
The IUPAC name of ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one (CID 171083684) is ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one is CC.CC.CCC(=O)N1CCN(CC2(CO)CC2)CC1.
What is the InChIKey of ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one?
The InChIKey is ANCLHRIYLOBZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.2C2H6/c1-2-11(16)14-7-5-13(6-8-14)9-12(10-15)3-4-12;2*1-2/h15H,2-10H2,1H3;2*1-2H3.
What are the key properties of ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one?
ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one has a molecular weight of 286.46 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 171083684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).