2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one

C14H19N3O2 — CID 116990893

IUPAC2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CCN1CCNCC1
InChIInChI=1S/C14H19N3O2/c18-14-13(5-8-17-9-6-15-7-10-17)19-12-4-2-1-3-11(12)16-14/h1-4,13,15H,5-10H2,(H,16,18)
InChIKeyBASOLGGDHVJGPF-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.68
Rot. Bonds3

About 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one

2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 116990893) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one
PubChem CID116990893
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1Nc2ccccc2OC1CCN1CCNCC1
InChIInChI=1S/C14H19N3O2/c18-14-13(5-8-17-9-6-15-7-10-17)19-12-4-2-1-3-11(12)16-14/h1-4,13,15H,5-10H2,(H,16,18)
InChIKeyBASOLGGDHVJGPF-UHFFFAOYSA-N
XLogP0.68
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[4-(1-benzothiophen-4-yl)piperazin-1-yl]ethyl]-4H-1,4-benzoxazin-3-one
CID 129186547
2-(2-aminoethyl)-4H-1,4-benzoxazin-3-one
CID 82111928
2-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4H-1,4-benzoxazin-3-one
CID 14304624
ethane;2-(2-hydroxyethyl)-4H-1,4-benzoxazin-3-one
CID 90923836
N-(2-morpholin-4-ylethyl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 92667177
(2R)-2-(2-oxo-2-pyrrolidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 51409579
N-(4-methylpiperazin-1-yl)-2-[(2R)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205856
N-(4-methylpiperazin-1-yl)-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 9205859
2-(2-morpholin-4-ylethyl)-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 2766172
2-[2-(4-ethylpiperazin-1-yl)ethyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 2766170
2-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]-7-nitro-4H-1,4-benzoxazin-3-one
CID 2766166
2-[4-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]piperazin-1-yl]benzonitrile
CID 54212496

Frequently Asked Questions

What is the IUPAC name of 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one (CID 116990893) is 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one is O=C1Nc2ccccc2OC1CCN1CCNCC1.
What is the InChIKey of 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is BASOLGGDHVJGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c18-14-13(5-8-17-9-6-15-7-10-17)19-12-4-2-1-3-11(12)16-14/h1-4,13,15H,5-10H2,(H,16,18).
What are the key properties of 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one?
2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperazin-1-ylethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116990893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).