1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one

C10H20N2O2 — CID 71063652

IUPAC1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(CO)CC1
InChIInChI=1S/C10H20N2O2/c1-9(2)7-10(14)12-5-3-11(8-13)4-6-12/h9,13H,3-8H2,1-2H3
InChIKeyFDLAJYBIHYGIDP-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.13
Rot. Bonds3

About 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one

1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one (PubChem CID 71063652) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one
PubChem CID71063652
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one
SMILESCC(C)CC(=O)N1CCN(CO)CC1
InChIInChI=1S/C10H20N2O2/c1-9(2)7-10(14)12-5-3-11(8-13)4-6-12/h9,13H,3-8H2,1-2H3
InChIKeyFDLAJYBIHYGIDP-UHFFFAOYSA-N
XLogP0.13
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one (CID 71063652) is 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one is CC(C)CC(=O)N1CCN(CO)CC1.
What is the InChIKey of 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one?
The InChIKey is FDLAJYBIHYGIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-9(2)7-10(14)12-5-3-11(8-13)4-6-12/h9,13H,3-8H2,1-2H3.
What are the key properties of 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one?
1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one has a molecular weight of 200.28 g/mol, XLogP of 0.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)piperazin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 71063652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).