4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one

C16H23N3O2 — CID 82346315

IUPAC4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C)Oc2cccc(N3CCNCC3)c21
InChIInChI=1S/C16H23N3O2/c1-4-19-14-12(18-10-8-17-9-11-18)6-5-7-13(14)21-16(2,3)15(19)20/h5-7,17H,4,8-11H2,1-3H3
InChIKeyLCYOSUBHDFXKAU-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.62
Rot. Bonds2

About 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one

4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 82346315) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID82346315
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCCN1C(=O)C(C)(C)Oc2cccc(N3CCNCC3)c21
InChIInChI=1S/C16H23N3O2/c1-4-19-14-12(18-10-8-17-9-11-18)6-5-7-13(14)21-16(2,3)15(19)20/h5-7,17H,4,8-11H2,1-3H3
InChIKeyLCYOSUBHDFXKAU-UHFFFAOYSA-N
XLogP1.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one (CID 82346315) is 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one is CCN1C(=O)C(C)(C)Oc2cccc(N3CCNCC3)c21.
What is the InChIKey of 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is LCYOSUBHDFXKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-4-19-14-12(18-10-8-17-9-11-18)6-5-7-13(14)21-16(2,3)15(19)20/h5-7,17H,4,8-11H2,1-3H3.
What are the key properties of 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,2-dimethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).