4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

C13H19N3O — CID 82231560

IUPAC4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C13H19N3O/c1-15-8-9-17-13-3-2-11(10-12(13)15)16-6-4-14-5-7-16/h2-3,10,14H,4-9H2,1H3
InChIKeyFRVXHVRKFHRTBX-UHFFFAOYSA-N
MW233.31 g/mol
LogP0.92
Rot. Bonds1

About 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine

4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 82231560) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
PubChem CID82231560
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine
SMILESCN1CCOc2ccc(N3CCNCC3)cc21
InChIInChI=1S/C13H19N3O/c1-15-8-9-17-13-3-2-11(10-12(13)15)16-6-4-14-5-7-16/h2-3,10,14H,4-9H2,1H3
InChIKeyFRVXHVRKFHRTBX-UHFFFAOYSA-N
XLogP0.92
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine (CID 82231560) is 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is CN1CCOc2ccc(N3CCNCC3)cc21.
What is the InChIKey of 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is FRVXHVRKFHRTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-15-8-9-17-13-3-2-11(10-12(13)15)16-6-4-14-5-7-16/h2-3,10,14H,4-9H2,1H3.
What are the key properties of 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine?
4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 233.31 g/mol, XLogP of 0.92, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-piperazin-1-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 82231560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).