3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one

C15H20N2O2 — CID 114065828

IUPAC3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one
SMILESCCC(=O)c1ccc(N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C15H20N2O2/c1-4-13(18)11-5-7-12(8-6-11)17-10-9-16-14(19)15(17,2)3/h5-8H,4,9-10H2,1-3H3,(H,16,19)
InChIKeyAXHFIWFWKHUHQD-UHFFFAOYSA-N
MW260.34 g/mol
LogP1.99
Rot. Bonds3

About 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one

3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one (PubChem CID 114065828) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one.

Molecular Properties

Compound Name3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one
PubChem CID114065828
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one
SMILESCCC(=O)c1ccc(N2CCNC(=O)C2(C)C)cc1
InChIInChI=1S/C15H20N2O2/c1-4-13(18)11-5-7-12(8-6-11)17-10-9-16-14(19)15(17,2)3/h5-8H,4,9-10H2,1-3H3,(H,16,19)
InChIKeyAXHFIWFWKHUHQD-UHFFFAOYSA-N
XLogP1.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one?
The IUPAC name of 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one (CID 114065828) is 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one.
What is the SMILES notation for 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one?
The canonical SMILES for 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one is CCC(=O)c1ccc(N2CCNC(=O)C2(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one?
The InChIKey is AXHFIWFWKHUHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-4-13(18)11-5-7-12(8-6-11)17-10-9-16-14(19)15(17,2)3/h5-8H,4,9-10H2,1-3H3,(H,16,19).
What are the key properties of 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one?
3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one has a molecular weight of 260.34 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-4-(4-propanoylphenyl)piperazin-2-one is sourced from PubChem (CID 114065828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).