4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one

C20H23N3O2 — CID 39163443

IUPAC4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N3CCNCC3)cc2N1CCc1ccccc1
InChIInChI=1S/C20H23N3O2/c24-20-15-25-19-7-6-17(22-12-9-21-10-13-22)14-18(19)23(20)11-8-16-4-2-1-3-5-16/h1-7,14,21H,8-13,15H2
InChIKeyWIQHAADQFKTOOE-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.06
Rot. Bonds4

About 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one

4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 39163443) has the molecular formula C20H23N3O2 and a molecular weight of 337.42 g/mol. Its IUPAC name is 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID39163443
Molecular FormulaC20H23N3O2
Molecular Weight337.42 g/mol
Exact Mass337.18
IUPAC Name4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(N3CCNCC3)cc2N1CCc1ccccc1
InChIInChI=1S/C20H23N3O2/c24-20-15-25-19-7-6-17(22-12-9-21-10-13-22)14-18(19)23(20)11-8-16-4-2-1-3-5-16/h1-7,14,21H,8-13,15H2
InChIKeyWIQHAADQFKTOOE-UHFFFAOYSA-N
XLogP2.06
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-hydroxypropyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one
CID 39163477
N'-acetyl-2-(3-oxo-6-piperazin-1-yl-1,4-benzoxazin-4-yl)acetohydrazide
CID 39163407
7-piperazin-1-yl-4-(2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 39163399
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
CID 82231560
4-[3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]-1,4-benzoxazin-3-one
CID 35951831
4-benzyl-6-bromo-1,4-benzoxazin-3-one
CID 68733662
N,N-diethyl-2-(3-oxo-7-piperazin-1-yl-1,4-benzoxazin-4-yl)acetamide
CID 39163327
6-piperazin-1-yl-4H-1,4-benzoxazin-3-one
CID 22326731
4-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-6-methyl-1,4-benzoxazin-3-one
CID 10739734
4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
4-ethyl-5-piperazin-1-yl-1,4-benzoxazin-3-one
CID 82346278

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one (CID 39163443) is 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one is O=C1COc2ccc(N3CCNCC3)cc2N1CCc1ccccc1.
What is the InChIKey of 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is WIQHAADQFKTOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O2/c24-20-15-25-19-7-6-17(22-12-9-21-10-13-22)14-18(19)23(20)11-8-16-4-2-1-3-5-16/h1-7,14,21H,8-13,15H2.
What are the key properties of 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one?
4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 337.42 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylethyl)-6-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 39163443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).