3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one

C11H22N2O — CID 12566797

IUPAC3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one
SMILESCN1CCN(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H22N2O/c1-11(2,3)10(14)9-13-7-5-12(4)6-8-13/h5-9H2,1-4H3
InChIKeyRQVYBSKASWOBFB-UHFFFAOYSA-N
MW198.31 g/mol
LogP0.85
Rot. Bonds2

About 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one

3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one (PubChem CID 12566797) has the molecular formula C11H22N2O and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one
PubChem CID12566797
Molecular FormulaC11H22N2O
Molecular Weight198.31 g/mol
Exact Mass198.17
IUPAC Name3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one
SMILESCN1CCN(CC(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H22N2O/c1-11(2,3)10(14)9-13-7-5-12(4)6-8-13/h5-9H2,1-4H3
InChIKeyRQVYBSKASWOBFB-UHFFFAOYSA-N
XLogP0.85
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one?
The IUPAC name of 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one (CID 12566797) is 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one?
The canonical SMILES for 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one is CN1CCN(CC(=O)C(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one?
The InChIKey is RQVYBSKASWOBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O/c1-11(2,3)10(14)9-13-7-5-12(4)6-8-13/h5-9H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one?
3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one has a molecular weight of 198.31 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-methylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 12566797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).