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

C38H82Br2N8O4 — CID 159197247

IUPACbromoethane;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
SMILESC.C.CC(=O)CBr.CC(=O)CN1CCN(CC(C)=O)CC1.CC(=O)CN1CCNCC1.CCBr.CCN1CCN(CC)CC1.CCN1CCNCC1
InChIInChI=1S/C10H18N2O2.C8H18N2.C7H14N2O.C6H14N2.C3H5BrO.C2H5Br.2CH4/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14;1-3-9-5-7-10(4-2)8-6-9;1-7(10)6-9-4-2-8-3-5-9;1-2-8-5-3-7-4-6-8;1-3(5)2-4;1-2-3;;/h3-8H2,1-2H3;3-8H2,1-2H3;8H,2-6H2,1H3;7H,2-6H2,1H3;2H2,1H3;2H2,1H3;2*1H4
InChIKeyKOUZBENTCXNZIG-UHFFFAOYSA-N
MW874.93 g/mol
LogP3.46
Rot. Bonds10

About 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

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 (PubChem CID 159197247) has the molecular formula C38H82Br2N8O4 and a molecular weight of 874.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebromoethane;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
PubChem CID159197247
Molecular FormulaC38H82Br2N8O4
Molecular Weight874.93 g/mol
Exact Mass872.48
IUPAC Namebromoethane;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
SMILESC.C.CC(=O)CBr.CC(=O)CN1CCN(CC(C)=O)CC1.CC(=O)CN1CCNCC1.CCBr.CCN1CCN(CC)CC1.CCN1CCNCC1
InChIInChI=1S/C10H18N2O2.C8H18N2.C7H14N2O.C6H14N2.C3H5BrO.C2H5Br.2CH4/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14;1-3-9-5-7-10(4-2)8-6-9;1-7(10)6-9-4-2-8-3-5-9;1-2-8-5-3-7-4-6-8;1-3(5)2-4;1-2-3;;/h3-8H2,1-2H3;3-8H2,1-2H3;8H,2-6H2,1H3;7H,2-6H2,1H3;2H2,1H3;2H2,1H3;2*1H4
InChIKeyKOUZBENTCXNZIG-UHFFFAOYSA-N
XLogP3.46
TPSA111.78 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500874.93
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 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 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

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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC(=O)CBr.CC(=O)CN1CCN(CC(C)=O)CC1.CC(=O)CN1CCNCC1.CCBr.CCN1CCN(CC)CC1.CCN1CCNCC1.
What is the InChIKey of 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?
The InChIKey is KOUZBENTCXNZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2.C8H18N2.C7H14N2O.C6H14N2.C3H5BrO.C2H5Br.2CH4/c1-9(13)7-11-3-5-12(6-4-11)8-10(2)14;1-3-9-5-7-10(4-2)8-6-9;1-7(10)6-9-4-2-8-3-5-9;1-2-8-5-3-7-4-6-8;1-3(5)2-4;1-2-3;;/h3-8H2,1-2H3;3-8H2,1-2H3;8H,2-6H2,1H3;7H,2-6H2,1H3;2H2,1H3;2H2,1H3;2*1H4.
What are the key properties of 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?
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 has a molecular weight of 874.93 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159197247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).