2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one

C14H19N3O2 — CID 116995017

IUPAC2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(N3CCNCC3)ccc2N(C)C1=O
InChIInChI=1S/C14H19N3O2/c1-10-14(18)16(2)12-4-3-11(9-13(12)19-10)17-7-5-15-6-8-17/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyRHHIMBATJSATMZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.84
Rot. Bonds1

About 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one

2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one (PubChem CID 116995017) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one
PubChem CID116995017
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one
SMILESCC1Oc2cc(N3CCNCC3)ccc2N(C)C1=O
InChIInChI=1S/C14H19N3O2/c1-10-14(18)16(2)12-4-3-11(9-13(12)19-10)17-7-5-15-6-8-17/h3-4,9-10,15H,5-8H2,1-2H3
InChIKeyRHHIMBATJSATMZ-UHFFFAOYSA-N
XLogP0.84
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one (CID 116995017) is 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one is CC1Oc2cc(N3CCNCC3)ccc2N(C)C1=O.
What is the InChIKey of 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one?
The InChIKey is RHHIMBATJSATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10-14(18)16(2)12-4-3-11(9-13(12)19-10)17-7-5-15-6-8-17/h3-4,9-10,15H,5-8H2,1-2H3.
What are the key properties of 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one?
2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-piperazin-1-yl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116995017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).