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

C14H28N2O2 — CID 169258046

IUPACethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC.CCC(=O)N1CCN(CC2(CO)CC2)CC1
InChIInChI=1S/C12H22N2O2.C2H6/c1-2-11(16)14-7-5-13(6-8-14)9-12(10-15)3-4-12;1-2/h15H,2-10H2,1H3;1-2H3
InChIKeyADJKGXJZFUOKNY-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.34
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 169258046) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 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 CID169258046
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Nameethane;1-[4-[[1-(hydroxymethyl)cyclopropyl]methyl]piperazin-1-yl]propan-1-one
SMILESCC.CCC(=O)N1CCN(CC2(CO)CC2)CC1
InChIInChI=1S/C12H22N2O2.C2H6/c1-2-11(16)14-7-5-13(6-8-14)9-12(10-15)3-4-12;1-2/h15H,2-10H2,1H3;1-2H3
InChIKeyADJKGXJZFUOKNY-UHFFFAOYSA-N
XLogP1.34
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-[(3S,4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 110197493
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
N-{[1-(hydroxymethyl)cyclopropyl]methyl}-N-methyl-2-piperazin-1-ylacetamide
CID 56868111
1-[4-(2-Cyclopropyl-2-hydroxyethyl)piperazin-1-YL]-2,2-dimethylpropan-1-one hydrochloride
CID 71783035
1-[4-(2-Cyclopropyl-2-hydroxyethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 71783036
1-[4-(4-Hydroxybutyl)piperazin-1-yl]propan-1-one
CID 18714916
1-[4-(3-Hydroxypropyl)piperazin-1-yl]-2-methylpropan-1-one
CID 21936087
1-[4-(4-Hydroxybutyl)piperazin-1-yl]butan-1-one
CID 54003684
2-(Hydroxymethyl)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 58171957
1-[4-(4-Hydroxybutyl)piperazin-1-yl]-2-methylpropan-1-one
CID 66907094
N-[[1-(hydroxymethyl)cyclopropyl]methyl]-N,3-dimethylbutanamide
CID 68152198

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 169258046) 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.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 ADJKGXJZFUOKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2.C2H6/c1-2-11(16)14-7-5-13(6-8-14)9-12(10-15)3-4-12;1-2/h15H,2-10H2,1H3;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 256.39 g/mol, XLogP of 1.34, 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 169258046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).