2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one

C31H58N8O7 — CID 160994538

IUPAC2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(C(=O)O)CC1.CC(=O)CN1CCN(C=O)CC1.CN1CCN(CC=O)CC1.[2H]C([2H])([2H])N1CCN(CC(C)=O)CC1
InChIInChI=1S/C8H14N2O3.C8H14N2O2.C8H16N2O.C7H14N2O/c1-7(11)6-9-2-4-10(5-3-9)8(12)13;1-8(12)6-9-2-4-10(7-11)5-3-9;1-8(11)7-10-5-3-9(2)4-6-10;1-8-2-4-9(5-3-8)6-7-10/h2-6H2,1H3,(H,12,13);7H,2-6H2,1H3;3-7H2,1-2H3;7H,2-6H2,1H3/i;;2D3;
InChIKeyTVBLHWHILGPDEK-BSVCOORKSA-N
MW657.87 g/mol
LogP-1.52
Rot. Bonds10

About 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one

2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one (PubChem CID 160994538) has the molecular formula C31H58N8O7 and a molecular weight of 657.87 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one
PubChem CID160994538
Molecular FormulaC31H58N8O7
Molecular Weight657.87 g/mol
Exact Mass657.46
IUPAC Name2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one
SMILESCC(=O)CN1CCN(C(=O)O)CC1.CC(=O)CN1CCN(C=O)CC1.CN1CCN(CC=O)CC1.[2H]C([2H])([2H])N1CCN(CC(C)=O)CC1
InChIInChI=1S/C8H14N2O3.C8H14N2O2.C8H16N2O.C7H14N2O/c1-7(11)6-9-2-4-10(5-3-9)8(12)13;1-8(12)6-9-2-4-10(7-11)5-3-9;1-8(11)7-10-5-3-9(2)4-6-10;1-8-2-4-9(5-3-8)6-7-10/h2-6H2,1H3,(H,12,13);7H,2-6H2,1H3;3-7H2,1-2H3;7H,2-6H2,1H3/i;;2D3;
InChIKeyTVBLHWHILGPDEK-BSVCOORKSA-N
XLogP-1.52
TPSA148.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.87
LogP ≤ 5-1.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)acetaldehyde;1-(4-methyl-(1,4-15N2)1,4-diazinan-1-yl)(113C)propan-2-one;2-(4-methylpiperazin-1-yl)acetaldehyde;1-(4-methylpiperazin-1-yl)(113C)propan-2-(18O)one
CID 158701632
methane;2-(4-methyl-(5,6-13C2,115N)1,4-diazinan-1-yl)acetaldehyde;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;2-(4-methylpiperazin-1-yl)acetaldehyde
CID 158842003

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one (CID 160994538) is 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one is CC(=O)CN1CCN(C(=O)O)CC1.CC(=O)CN1CCN(C=O)CC1.CN1CCN(CC=O)CC1.[2H]C([2H])([2H])N1CCN(CC(C)=O)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one?
The InChIKey is TVBLHWHILGPDEK-BSVCOORKSA-N. The full InChI is InChI=1S/C8H14N2O3.C8H14N2O2.C8H16N2O.C7H14N2O/c1-7(11)6-9-2-4-10(5-3-9)8(12)13;1-8(12)6-9-2-4-10(7-11)5-3-9;1-8(11)7-10-5-3-9(2)4-6-10;1-8-2-4-9(5-3-8)6-7-10/h2-6H2,1H3,(H,12,13);7H,2-6H2,1H3;3-7H2,1-2H3;7H,2-6H2,1H3/i;;2D3;.
What are the key properties of 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one?
2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one has a molecular weight of 657.87 g/mol, XLogP of -1.52, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)acetaldehyde;4-(2-oxopropyl)piperazine-1-carbaldehyde;4-(2-oxopropyl)piperazine-1-carboxylic acid;1-[4-(trideuteriomethyl)piperazin-1-yl]propan-2-one is sourced from PubChem (CID 160994538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).