ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one

C16H33N3O — CID 172604832

IUPACethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one
SMILESCC.CC(C)C(=O)CN1CCN(C2CCNCC2)CC1
InChIInChI=1S/C14H27N3O.C2H6/c1-12(2)14(18)11-16-7-9-17(10-8-16)13-3-5-15-6-4-13;1-2/h12-13,15H,3-11H2,1-2H3;1-2H3
InChIKeyBTUFESHBVMHJGJ-UHFFFAOYSA-N
MW283.46 g/mol
LogP1.61
Rot. Bonds4

About ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one

ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one (PubChem CID 172604832) has the molecular formula C16H33N3O and a molecular weight of 283.46 g/mol. Its IUPAC name is ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one.

Molecular Properties

Compound Nameethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one
PubChem CID172604832
Molecular FormulaC16H33N3O
Molecular Weight283.46 g/mol
Exact Mass283.26
IUPAC Nameethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one
SMILESCC.CC(C)C(=O)CN1CCN(C2CCNCC2)CC1
InChIInChI=1S/C14H27N3O.C2H6/c1-12(2)14(18)11-16-7-9-17(10-8-16)13-3-5-15-6-4-13;1-2/h12-13,15H,3-11H2,1-2H3;1-2H3
InChIKeyBTUFESHBVMHJGJ-UHFFFAOYSA-N
XLogP1.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.46
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one?
The IUPAC name of ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one (CID 172604832) is ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one.
What is the SMILES notation for ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one?
The canonical SMILES for ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one is CC.CC(C)C(=O)CN1CCN(C2CCNCC2)CC1.
What is the InChIKey of ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one?
The InChIKey is BTUFESHBVMHJGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O.C2H6/c1-12(2)14(18)11-16-7-9-17(10-8-16)13-3-5-15-6-4-13;1-2/h12-13,15H,3-11H2,1-2H3;1-2H3.
What are the key properties of ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one?
ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one has a molecular weight of 283.46 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-1-(4-piperidin-4-ylpiperazin-1-yl)butan-2-one is sourced from PubChem (CID 172604832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).