3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one

C13H24N2O2 — CID 51077374

IUPAC3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one
SMILESCCC(=O)N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-5-11(16)14-6-8-15(9-7-14)12(17)10-13(2,3)4/h5-10H2,1-4H3
InChIKeyCCNLPIKHTZFSNW-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.50
Rot. Bonds2

About 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one

3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one (PubChem CID 51077374) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one
PubChem CID51077374
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one
SMILESCCC(=O)N1CCN(C(=O)CC(C)(C)C)CC1
InChIInChI=1S/C13H24N2O2/c1-5-11(16)14-6-8-15(9-7-14)12(17)10-13(2,3)4/h5-10H2,1-4H3
InChIKeyCCNLPIKHTZFSNW-UHFFFAOYSA-N
XLogP1.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one?
The IUPAC name of 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one (CID 51077374) is 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one is CCC(=O)N1CCN(C(=O)CC(C)(C)C)CC1.
What is the InChIKey of 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one?
The InChIKey is CCNLPIKHTZFSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-11(16)14-6-8-15(9-7-14)12(17)10-13(2,3)4/h5-10H2,1-4H3.
What are the key properties of 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one?
3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one has a molecular weight of 240.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(4-propanoylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 51077374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).