4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one

C16H23N3O2 — CID 82346275

IUPAC4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)COc2cccc(N3CCNCC3)c21
InChIInChI=1S/C16H23N3O2/c1-2-3-9-19-15(20)12-21-14-6-4-5-13(16(14)19)18-10-7-17-8-11-18/h4-6,17H,2-3,7-12H2,1H3
InChIKeyIQHVIUNKZUFAAE-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.62
Rot. Bonds4

About 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one

4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 82346275) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID82346275
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)COc2cccc(N3CCNCC3)c21
InChIInChI=1S/C16H23N3O2/c1-2-3-9-19-15(20)12-21-14-6-4-5-13(16(14)19)18-10-7-17-8-11-18/h4-6,17H,2-3,7-12H2,1H3
InChIKeyIQHVIUNKZUFAAE-UHFFFAOYSA-N
XLogP1.62
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one (CID 82346275) is 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one is CCCCN1C(=O)COc2cccc(N3CCNCC3)c21.
What is the InChIKey of 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is IQHVIUNKZUFAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-9-19-15(20)12-21-14-6-4-5-13(16(14)19)18-10-7-17-8-11-18/h4-6,17H,2-3,7-12H2,1H3.
What are the key properties of 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one?
4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 289.38 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-5-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82346275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).