ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one

C13H31N3O — CID 145101327

IUPACethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one
SMILESCC.CC.CCCC(=O)N1CCN(NC)CC1
InChIInChI=1S/C9H19N3O.2C2H6/c1-3-4-9(13)11-5-7-12(10-2)8-6-11;2*1-2/h10H,3-8H2,1-2H3;2*1-2H3
InChIKeyWUBMVLNOUIVWIX-UHFFFAOYSA-N
MW245.41 g/mol
LogP2.12
Rot. Bonds3

About ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one

ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one (PubChem CID 145101327) has the molecular formula C13H31N3O and a molecular weight of 245.41 g/mol. Its IUPAC name is ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Nameethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one
PubChem CID145101327
Molecular FormulaC13H31N3O
Molecular Weight245.41 g/mol
Exact Mass245.25
IUPAC Nameethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one
SMILESCC.CC.CCCC(=O)N1CCN(NC)CC1
InChIInChI=1S/C9H19N3O.2C2H6/c1-3-4-9(13)11-5-7-12(10-2)8-6-11;2*1-2/h10H,3-8H2,1-2H3;2*1-2H3
InChIKeyWUBMVLNOUIVWIX-UHFFFAOYSA-N
XLogP2.12
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one?
The IUPAC name of ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one (CID 145101327) is ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one.
What is the SMILES notation for ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one?
The canonical SMILES for ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one is CC.CC.CCCC(=O)N1CCN(NC)CC1.
What is the InChIKey of ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one?
The InChIKey is WUBMVLNOUIVWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N3O.2C2H6/c1-3-4-9(13)11-5-7-12(10-2)8-6-11;2*1-2/h10H,3-8H2,1-2H3;2*1-2H3.
What are the key properties of ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one?
ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one has a molecular weight of 245.41 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(methylamino)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 145101327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).