2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine

C17H23N3O — CID 82346398

IUPAC2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine
SMILESC#CCN1CC(CC)Oc2cccc(N3CCNCC3)c21
InChIInChI=1S/C17H23N3O/c1-3-10-20-13-14(4-2)21-16-7-5-6-15(17(16)20)19-11-8-18-9-12-19/h1,5-7,14,18H,4,8-13H2,2H3
InChIKeyVYJQWSRYIOVOFS-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.71
Rot. Bonds3

About 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine

2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine (PubChem CID 82346398) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine
PubChem CID82346398
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine
SMILESC#CCN1CC(CC)Oc2cccc(N3CCNCC3)c21
InChIInChI=1S/C17H23N3O/c1-3-10-20-13-14(4-2)21-16-7-5-6-15(17(16)20)19-11-8-18-9-12-19/h1,5-7,14,18H,4,8-13H2,2H3
InChIKeyVYJQWSRYIOVOFS-UHFFFAOYSA-N
XLogP1.71
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine?
The IUPAC name of 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine (CID 82346398) is 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine.
What is the SMILES notation for 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine?
The canonical SMILES for 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine is C#CCN1CC(CC)Oc2cccc(N3CCNCC3)c21.
What is the InChIKey of 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine?
The InChIKey is VYJQWSRYIOVOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-3-10-20-13-14(4-2)21-16-7-5-6-15(17(16)20)19-11-8-18-9-12-19/h1,5-7,14,18H,4,8-13H2,2H3.
What are the key properties of 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine?
2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 285.39 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-piperazin-1-yl-4-prop-2-ynyl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 82346398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).