3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one

C12H25N3O — CID 70883443

IUPAC3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one
SMILESCNCCN1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)12(16)10-15-8-6-14(7-9-15)5-4-13-3/h11,13H,4-10H2,1-3H3
InChIKeyFRCSQCFHFJFXOJ-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.05
Rot. Bonds6

About 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one

3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one (PubChem CID 70883443) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one
PubChem CID70883443
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one
SMILESCNCCN1CCN(CC(=O)C(C)C)CC1
InChIInChI=1S/C12H25N3O/c1-11(2)12(16)10-15-8-6-14(7-9-15)5-4-13-3/h11,13H,4-10H2,1-3H3
InChIKeyFRCSQCFHFJFXOJ-UHFFFAOYSA-N
XLogP0.05
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one?
The IUPAC name of 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one (CID 70883443) is 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one.
What is the SMILES notation for 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one?
The canonical SMILES for 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one is CNCCN1CCN(CC(=O)C(C)C)CC1.
What is the InChIKey of 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one?
The InChIKey is FRCSQCFHFJFXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-11(2)12(16)10-15-8-6-14(7-9-15)5-4-13-3/h11,13H,4-10H2,1-3H3.
What are the key properties of 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one?
3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one has a molecular weight of 227.35 g/mol, XLogP of 0.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[4-[2-(methylamino)ethyl]piperazin-1-yl]butan-2-one is sourced from PubChem (CID 70883443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).