1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one

C14H29N2O2+ — CID 69470766

IUPAC1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one
SMILESCC(C)C(C)(C)C(=O)N1CC[N+](C)(CCO)CC1
InChIInChI=1S/C14H29N2O2/c1-12(2)14(3,4)13(18)15-6-8-16(5,9-7-15)10-11-17/h12,17H,6-11H2,1-5H3/q+1
InChIKeyDFNBSLVWQZNEPY-UHFFFAOYSA-N
MW257.40 g/mol
LogP0.95
Rot. Bonds4

About 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one

1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one (PubChem CID 69470766) has the molecular formula C14H29N2O2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one
PubChem CID69470766
Molecular FormulaC14H29N2O2+
Molecular Weight257.40 g/mol
Exact Mass257.22
IUPAC Name1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one
SMILESCC(C)C(C)(C)C(=O)N1CC[N+](C)(CCO)CC1
InChIInChI=1S/C14H29N2O2/c1-12(2)14(3,4)13(18)15-6-8-16(5,9-7-15)10-11-17/h12,17H,6-11H2,1-5H3/q+1
InChIKeyDFNBSLVWQZNEPY-UHFFFAOYSA-N
XLogP0.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 2995934
1-(2-Hydroxyethyl) 4-(1-oxobutyl)-piperazine
CID 15838679
1-(4-Fluoropiperazin-1-yl)-2-hydroxy-3,3-dimethylbutan-1-one
CID 142001922
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methyl-3-sulfanylbutan-1-one
CID 18187934
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 20469881
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methylbutan-1-one
CID 24284660
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 43416226
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylpentan-1-one
CID 43416230
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-2-methylbutan-1-one
CID 43416325
1-(3-Hydroxypiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 57803814
1-[4-(2-Hydroxyethyl)piperazin-1-yl]-3-methylbutane-1,2-dione
CID 57992987
2-(Hydroxymethyl)-3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-1-one
CID 58171957

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one?
The IUPAC name of 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one (CID 69470766) is 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one?
The canonical SMILES for 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one is CC(C)C(C)(C)C(=O)N1CC[N+](C)(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one?
The InChIKey is DFNBSLVWQZNEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2O2/c1-12(2)14(3,4)13(18)15-6-8-16(5,9-7-15)10-11-17/h12,17H,6-11H2,1-5H3/q+1.
What are the key properties of 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one?
1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one has a molecular weight of 257.40 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)-4-methylpiperazin-4-ium-1-yl]-2,2,3-trimethylbutan-1-one is sourced from PubChem (CID 69470766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).