8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one

C14H19N3O2 — CID 82233048

IUPAC8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
SMILESCCc1cc(N2CCNCC2)cc2c1OCC(=O)N2
InChIInChI=1S/C14H19N3O2/c1-2-10-7-11(17-5-3-15-4-6-17)8-12-14(10)19-9-13(18)16-12/h7-8,15H,2-6,9H2,1H3,(H,16,18)
InChIKeyJTJXNBYZCCYOOU-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.99
Rot. Bonds2

About 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one

8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one (PubChem CID 82233048) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
PubChem CID82233048
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
SMILESCCc1cc(N2CCNCC2)cc2c1OCC(=O)N2
InChIInChI=1S/C14H19N3O2/c1-2-10-7-11(17-5-3-15-4-6-17)8-12-14(10)19-9-13(18)16-12/h7-8,15H,2-6,9H2,1H3,(H,16,18)
InChIKeyJTJXNBYZCCYOOU-UHFFFAOYSA-N
XLogP0.99
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-bromo-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82234347
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 22326731
8-ethyl-4H-1,4-benzoxazin-3-one
CID 68908542
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
8-fluoro-4-methyl-6-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82233244
7-amino-9-ethyl-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 82230446
6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one
CID 11659400
4-(9-ethyl-1-methyl-7-piperazin-1-yl-10H-phenothiazin-3-yl)morpholine
CID 67468174
8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
6-amino-7-ethyl-4H-1,4-benzoxazin-3-one
CID 19908782
2,2-diethyl-7-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 82177387
6-(piperazin-1-ylmethyl)-4H-1,4-benzoxazin-3-one;dihydrochloride
CID 22326733

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one (CID 82233048) is 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one is CCc1cc(N2CCNCC2)cc2c1OCC(=O)N2.
What is the InChIKey of 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
The InChIKey is JTJXNBYZCCYOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-10-7-11(17-5-3-15-4-6-17)8-12-14(10)19-9-13(18)16-12/h7-8,15H,2-6,9H2,1H3,(H,16,18).
What are the key properties of 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one?
8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-6-piperazin-1-yl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 82233048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).