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

C36H76N12O4 — CID 158995902

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.CNCC(=O)CN1CCN(C)CC1
InChIInChI=1S/4C9H19N3O/c4*1-10-7-9(13)8-12-5-3-11(2)4-6-12/h4*10H,3-8H2,1-2H3
InChIKeyJQSSZRVQSXBGBH-UHFFFAOYSA-N
MW741.08 g/mol
LogP-3.91
Rot. Bonds16

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

1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one (PubChem CID 158995902) has the molecular formula C36H76N12O4 and a molecular weight of 741.08 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 CID158995902
Molecular FormulaC36H76N12O4
Molecular Weight741.08 g/mol
Exact Mass740.61
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.CNCC(=O)CN1CCN(C)CC1
InChIInChI=1S/4C9H19N3O/c4*1-10-7-9(13)8-12-5-3-11(2)4-6-12/h4*10H,3-8H2,1-2H3
InChIKeyJQSSZRVQSXBGBH-UHFFFAOYSA-N
XLogP-3.91
TPSA142.32 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.08
LogP ≤ 5-3.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

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Related Compounds

methane;tetrakis(N-methyl-2-(4-methylpiperazin-1-yl)acetamide)
CID 157327640
1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(213C)propan-2-one;1-(4-methylpiperazin-1-yl)(1,2-13C2)propan-2-(18O)one
CID 157373064
1-(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)(113C)propan-2-(18O)one;1-(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)(213C)propan-2-(18O)one;1-(4-methylpiperazin-1-yl)(113C)propan-2-(18O)one;1-(4-methylpiperazin-1-yl)(213C)propan-2-(18O)one
CID 157373065
CID 157373066
CID 157373066
1-(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)(113C)propan-2-one;1-(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)(213C)propan-2-one;1-(4-methylpiperazin-1-yl)(113C)propan-2-(18O)one;1-(4-methylpiperazin-1-yl)(213C)propan-2-(18O)one
CID 157373067
methane;1-(4-methyl-(115N)1,4-diazinan-1-yl)(113C)propan-2-one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(113C)propan-2-one;1-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)(213C)propan-2-one;1-(4-methylpiperazin-1-yl)(1,2-13C2)propan-2-(18O)one
CID 158315070
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 159023353
Methane;octakis(1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one)
CID 159113202
Bromoethane;1-bromopropan-2-one;1,4-diethylpiperazine;1-ethylpiperazine;methane;1-[4-(2-oxopropyl)piperazin-1-yl]propan-2-one;1-piperazin-1-ylpropan-2-one
CID 159197247

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 158995902) 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.CNCC(=O)CN1CCN(C)CC1.
What is the InChIKey of 1-(methylamino)-3-(4-methylpiperazin-1-yl)propan-2-one?
The InChIKey is JQSSZRVQSXBGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C9H19N3O/c4*1-10-7-9(13)8-12-5-3-11(2)4-6-12/h4*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 741.08 g/mol, XLogP of -3.91, 16 rotatable bonds, 4 hydrogen bond donors, and 16 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 158995902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).