1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one

C27H57N9O3 — CID 159023353

IUPAC1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESCNCC(=O)CN1CCN(C)CC1.CNCC(=O)CN1CCN(C)CC1.CNCC(=O)CN1CCN(C)CC1
InChIInChI=1S/3C9H19N3O/c3*1-10-7-9(13)8-12-5-3-11(2)4-6-12/h3*10H,3-8H2,1-2H3
InChIKeyJTZCRLXIVZSWFM-UHFFFAOYSA-N
MW555.81 g/mol
LogP-2.93
Rot. Bonds12

About 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one

1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one (PubChem CID 159023353) has the molecular formula C27H57N9O3 and a molecular weight of 555.81 g/mol. Its IUPAC name is 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one
PubChem CID159023353
Molecular FormulaC27H57N9O3
Molecular Weight555.81 g/mol
Exact Mass555.46
IUPAC Name1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one
SMILESCNCC(=O)CN1CCN(C)CC1.CNCC(=O)CN1CCN(C)CC1.CNCC(=O)CN1CCN(C)CC1
InChIInChI=1S/3C9H19N3O/c3*1-10-7-9(13)8-12-5-3-11(2)4-6-12/h3*10H,3-8H2,1-2H3
InChIKeyJTZCRLXIVZSWFM-UHFFFAOYSA-N
XLogP-2.93
TPSA106.74 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.81
LogP ≤ 5-2.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

1-(Methylamino)propan-2-one;1-(4-methylpiperazin-1-yl)propan-2-one;4-piperidin-1-ylbutan-2-one;1-(4-propylpiperazin-1-yl)propan-2-one
CID 54234763
1-(3,5-Dimethylpiperazin-1-yl)propan-2-one;1-(4-methylpiperazin-1-yl)propan-2-one
CID 156741763
Methane;hexakis(1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one)
CID 158535643
bis(1-((415N)1,4-diazinan-1-yl)propan-2-one);bis(1-piperazin-1-ylpropan-2-one)
CID 158557490
1-((1,4-15N2)1,4-diazinan-1-yl)(113C)propan-2-one;1-((1,4-15N2)1,4-diazinan-1-yl)(213C)propan-2-one;1-piperazin-1-yl(113C)propan-2-(18O)one;1-piperazin-1-yl(213C)propan-2-(18O)one
CID 158557491
1-(Methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one
CID 158995902
Methane;octakis(1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one)
CID 159113202
1-(Methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one
CID 159365572
1-(Methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one
CID 159447623

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one?
The IUPAC name of 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one (CID 159023353) is 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one.
What is the SMILES notation for 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one?
The canonical SMILES for 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one is CNCC(=O)CN1CCN(C)CC1.CNCC(=O)CN1CCN(C)CC1.CNCC(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one?
The InChIKey is JTZCRLXIVZSWFM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H19N3O/c3*1-10-7-9(13)8-12-5-3-11(2)4-6-12/h3*10H,3-8H2,1-2H3.
What are the key properties of 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one?
1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one has a molecular weight of 555.81 g/mol, XLogP of -2.93, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one is sourced from PubChem (CID 159023353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).